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PUBCHEM-ZINC02022684

 MMsINC code: MMs02857069
Type: Neutral
Formula: C23H27N5O3
SMILES:   O(C)c1cc2c(nc(nc2N)N2CCN(CC2)C(=O)C=2C3CCC(C=2)C=C3)cc1OC
InChI:   InChI=1/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -5.18765  SlogP: 2.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656125  Sterimol/B1: 2.78684  Sterimol/B2: 4.57348  Sterimol/B3: 5.74333
  Sterimol/B4: 6.89195  Sterimol/L: 19.6001 
 
 Surface and Volume Properties
  Accessible surface: 703.552  Positive charged surface: 564.304  Negative charged surface: 132.983  Volume: 400
  Hydrophobic surface: 523.229  Hydrophilic surface: 180.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.