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AURORAFEINCHEMIE-ZINC03999968

 MMsINC code: MMs00460343
Type: Neutral
Formula: C27H38N2O2
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(CN2CCN(CC2)c2cc(ccc2C)C)C1=O
InChI:   InChI=1/C27H38N2O2/c1-18-7-8-20(3)24(14-18)29-12-10-28(11-13-29)17-22-21-15-23-19(2)6-5-9-27(23,4)16-25(21)31-26(22)30/h7-8,14,21-22,25H,5-6,9-13,15-17H2,1-4H3/t21-,22-,25-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -5.10792  SlogP: 4.88374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619608  Sterimol/B1: 2.13346  Sterimol/B2: 2.77242  Sterimol/B3: 5.64808
  Sterimol/B4: 7.42713  Sterimol/L: 20.3254 
 
 Surface and Volume Properties
  Accessible surface: 716.371  Positive charged surface: 526.268  Negative charged surface: 190.104  Volume: 441.125
  Hydrophobic surface: 644.245  Hydrophilic surface: 72.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00460344
AURORAFEINCHEMIE-ZINC03999968