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PUBCHEM-ZINC03735357

 MMsINC code: MMs03063491
Type: Neutral
Formula: C20H22N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(cc1C)C
InChI:   InChI=1/C20H22N2O/c1-12-4-6-15(13(2)10-12)19-20-16(8-9-21-19)17-11-14(23-3)5-7-18(17)22-20/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.51819  SlogP: 4.12391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120377  Sterimol/B1: 2.35044  Sterimol/B2: 2.76486  Sterimol/B3: 5.87654
  Sterimol/B4: 8.09842  Sterimol/L: 16.4826 
 
 Surface and Volume Properties
  Accessible surface: 559.42  Positive charged surface: 383.214  Negative charged surface: 170.922  Volume: 313.125
  Hydrophobic surface: 527.22  Hydrophilic surface: 32.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03063492
PUBCHEM-ZINC03735357