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PUBCHEM-ZINC03739652

 MMsINC code: MMs03065931
Type: Neutral
Formula: C23H25N3O
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)C)c1CCCCN
InChI:   InChI=1/C23H25N3O/c1-15-8-10-20-19(14-15)17(6-3-4-12-24)22(26-20)18-9-11-21(27-2)23-16(18)7-5-13-25-23/h5,7-11,13-14,26H,3-4,6,12,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.31273  SlogP: 4.98149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204863  Sterimol/B1: 4.10465  Sterimol/B2: 4.59257  Sterimol/B3: 5.59128
  Sterimol/B4: 8.70061  Sterimol/L: 16.8988 
 
 Surface and Volume Properties
  Accessible surface: 662.465  Positive charged surface: 483.639  Negative charged surface: 172.879  Volume: 370.25
  Hydrophobic surface: 545.63  Hydrophilic surface: 116.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03065932
PUBCHEM-ZINC03739652