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PUBCHEM-ZINC05832044

MMsINC code: MMs03406043

Type: Neutral
Formula: C20H24N2O
SMILES:   OC1C23C(N(c4c2cccc4)C)C2N4C/C(/C(C1C4C3)C2)=C\C
InChI:   InChI=1/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3+/t12-,15-,16-,17+,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=322.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -2.60856  SlogP: 2.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117535  Sterimol/B1: 3.70617  Sterimol/B2: 3.95252  Sterimol/B3: 4.28094
  Sterimol/B4: 4.96081  Sterimol/L: 15.627 
 
 Surface and Volume Properties
  Accessible surface: 508.114  Positive charged surface: 374.52  Negative charged surface: 133.595  Volume: 304.5
  Hydrophobic surface: 437.984  Hydrophilic surface: 70.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03406044
PUBCHEM-ZINC05832044