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PUBCHEM-ZINC03046068

 MMsINC code: MMs02985545
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NCC1N(CCC1)CC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O/c1-4-28-13-7-8-20(28)16-26-25(29)22-15-24(19-12-11-17(2)18(3)14-19)27-23-10-6-5-9-21(22)23/h5-6,9-12,14-15,20H,4,7-8,13,16H2,1-3H3,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.24005  SlogP: 4.73274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347952  Sterimol/B1: 2.47526  Sterimol/B2: 5.05698  Sterimol/B3: 6.19852
  Sterimol/B4: 8.20491  Sterimol/L: 18.0983 
 
 Surface and Volume Properties
  Accessible surface: 702.595  Positive charged surface: 452.559  Negative charged surface: 239.68  Volume: 404.25
  Hydrophobic surface: 628.811  Hydrophilic surface: 73.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02985546
PUBCHEM-ZINC03046068