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PUBCHEM-ZINC06233426

 MMsINC code: MMs03626998
Type: Neutral
Formula: C28H32N2O2
SMILES:   O(C(=O)C12CCC(c3nc4cc(C)c(cc4nc13)C)(C)C2(C)C)c1ccc(cc1)C(C)
C
InChI:   InChI=1/C28H32N2O2/c1-16(2)19-8-10-20(11-9-19)32-25(31)28-13-12-27(7,26(28,5)6)23-24(28)30-22-15-18(4)17(3)14-21(22)29-23/h8-11,14-16H,12-13H2,1-7H3/t27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -7.41156  SlogP: 6.30474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655826  Sterimol/B1: 3.53884  Sterimol/B2: 3.9207  Sterimol/B3: 4.12006
  Sterimol/B4: 9.59515  Sterimol/L: 18.9036 
 
 Surface and Volume Properties
  Accessible surface: 729.178  Positive charged surface: 467.757  Negative charged surface: 261.421  Volume: 439.625
  Hydrophobic surface: 600.641  Hydrophilic surface: 128.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.