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PUBCHEM-ZINC05498598

 MMsINC code: MMs03287514
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC1C23C(Nc4c2cccc4)C2N4C(C3)C1(C(C2)\C(\C4)=C\C)C(OC)=O
InChI:   InChI=1/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3+/t13-,15-,16-,17+,18-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.44049  SlogP: 1.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143809  Sterimol/B1: 3.22134  Sterimol/B2: 3.62845  Sterimol/B3: 3.86945
  Sterimol/B4: 7.49279  Sterimol/L: 15.674 
 
 Surface and Volume Properties
  Accessible surface: 551.148  Positive charged surface: 402.241  Negative charged surface: 148.906  Volume: 331.125
  Hydrophobic surface: 462.949  Hydrophilic surface: 88.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.