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PUBCHEM-ZINC03591113

 MMsINC code: MMs03018059
Type: Neutral
Formula: C23H31N7
SMILES:   n1c(NCc2ccccc2)c2ncn(c2nc1NC1CCC(N)CC1)C1CCCC1
InChI:   InChI=1/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.55 g/mol  logS: -5.24297  SlogP: 4.5972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100823  Sterimol/B1: 2.2739  Sterimol/B2: 3.57465  Sterimol/B3: 4.39333
  Sterimol/B4: 12.9703  Sterimol/L: 16.7297 
 
 Surface and Volume Properties
  Accessible surface: 723.461  Positive charged surface: 530.614  Negative charged surface: 192.847  Volume: 410.75
  Hydrophobic surface: 587.816  Hydrophilic surface: 135.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03018060
PUBCHEM-ZINC03591113