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PUBCHEM-ZINC04562314

 MMsINC code: MMs03134556
Type: Neutral
Formula: C24H33N5O2
SMILES:   O=C(N(CC(C)C)CCC(=O)NC1CCN(CC1)Cc1ccccc1)c1nccnc1
InChI:   InChI=1/C24H33N5O2/c1-19(2)17-29(24(31)22-16-25-11-12-26-22)15-10-23(30)27-21-8-13-28(14-9-21)18-20-6-4-3-5-7-20/h3-7,11-12,16,19,21H,8-10,13-15,17-18H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -2.06507  SlogP: 3.0121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442685  Sterimol/B1: 2.83091  Sterimol/B2: 4.70455  Sterimol/B3: 4.88808
  Sterimol/B4: 6.36239  Sterimol/L: 19.4858 
 
 Surface and Volume Properties
  Accessible surface: 732.053  Positive charged surface: 549.87  Negative charged surface: 182.182  Volume: 431.625
  Hydrophobic surface: 608.881  Hydrophilic surface: 123.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03134557
PUBCHEM-ZINC04562314