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PUBCHEM-ZINC03686984

 MMsINC code: MMs03041762
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cc(OC)cc2)c1CCCCN)C
InChI:   InChI=1/C25H29N3O2/c1-4-30-23-13-11-19(20-10-8-16(2)27-25(20)23)24-18(7-5-6-14-26)21-15-17(29-3)9-12-22(21)28-24/h8-13,15,28H,4-7,14,26H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.52979  SlogP: 5.38019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213059  Sterimol/B1: 2.48046  Sterimol/B2: 4.30852  Sterimol/B3: 8.28502
  Sterimol/B4: 8.53405  Sterimol/L: 18.9996 
 
 Surface and Volume Properties
  Accessible surface: 738.644  Positive charged surface: 540.765  Negative charged surface: 191.033  Volume: 413
  Hydrophobic surface: 596.917  Hydrophilic surface: 141.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041763
PUBCHEM-ZINC03686984