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PUBCHEM-ZINC04162389

 MMsINC code: MMs03095150
Type: Neutral
Formula: C27H28N2O3
SMILES:   O(C)c1ccc(cc1)C(OC(C1N2CC(C(C1)CC2)C=C)c1c2c(ncc1)cccc2)=O
InChI:   InChI=1/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/t18-,20-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -5.41503  SlogP: 5.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145081  Sterimol/B1: 4.32285  Sterimol/B2: 4.36269  Sterimol/B3: 6.10059
  Sterimol/B4: 7.55234  Sterimol/L: 17.3278 
 
 Surface and Volume Properties
  Accessible surface: 694.339  Positive charged surface: 464.333  Negative charged surface: 226.608  Volume: 420.25
  Hydrophobic surface: 596.334  Hydrophilic surface: 98.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03095151
PUBCHEM-ZINC04162389