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ANALYTICONDISCOVERY-ZINC05396349

 MMsINC code: MMs00035777
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3cncnc3)C2)=CC=C1c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H25N5O2/c1-27(2)20-5-3-17(4-6-20)21-7-8-22-18-9-16(13-29(22)24(21)31)12-28(14-18)23(30)19-10-25-15-26-11-19/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -3.65765  SlogP: 2.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771287  Sterimol/B1: 3.71419  Sterimol/B2: 4.10158  Sterimol/B3: 4.81091
  Sterimol/B4: 7.7957  Sterimol/L: 16.3416 
 
 Surface and Volume Properties
  Accessible surface: 641.033  Positive charged surface: 484.636  Negative charged surface: 156.398  Volume: 398.125
  Hydrophobic surface: 525.295  Hydrophilic surface: 115.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.