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PUBCHEM-ZINC00608007

 MMsINC code: MMs02711695
Type: Neutral
Formula: C24H31N5O2
SMILES:   O=C1Nc2cccnc2N(c2c1cccc2)C(=O)CN1CCCCC1CN(CC)CC
InChI:   InChI=1/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -3.8868  SlogP: 3.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178636  Sterimol/B1: 2.26614  Sterimol/B2: 4.82142  Sterimol/B3: 7.29474
  Sterimol/B4: 8.26545  Sterimol/L: 16.3561 
 
 Surface and Volume Properties
  Accessible surface: 700.15  Positive charged surface: 484.824  Negative charged surface: 215.326  Volume: 417.5
  Hydrophobic surface: 568.63  Hydrophilic surface: 131.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02711696
PUBCHEM-ZINC00608007