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COMGENEX-ZINC06869960

 MMsINC code: MMs01218171
Type: Neutral
Formula: C25H33N2O3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccccc1)C2CNC(=O)C1CCCC1
InChI:   InChI=1/C25H32N2O3/c1-29-23-14-20-12-13-27(17-18-8-4-3-5-9-18)22(21(20)15-24(23)30-2)16-26-25(28)19-10-6-7-11-19/h3-5,8-9,14-15,19,22H,6-7,10-13,16-17H2,1-2H3,(H,26,28)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -4.79634  SlogP: 3.05437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246621  Sterimol/B1: 1.969  Sterimol/B2: 5.71418  Sterimol/B3: 7.13173
  Sterimol/B4: 7.41677  Sterimol/L: 16.0722 
 
 Surface and Volume Properties
  Accessible surface: 686.366  Positive charged surface: 538.592  Negative charged surface: 147.774  Volume: 423
  Hydrophobic surface: 651.445  Hydrophilic surface: 34.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01218172
COMGENEX-ZINC06869960