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COMGENEX-ZINC04514629

 MMsINC code: MMs01144102
Type: Neutral
Formula: C19H31N5O
SMILES:   O=C(NC(C)(C)C)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1
InChI:   InChI=1/C19H31N5O/c1-13-6-9-23(10-7-13)17-15-12-24(18(25)22-19(3,4)5)11-8-16(15)20-14(2)21-17/h13H,6-12H2,1-5H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.491 g/mol  logS: -2.98785  SlogP: 3.15389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129194  Sterimol/B1: 2.48026  Sterimol/B2: 2.57166  Sterimol/B3: 5.10248
  Sterimol/B4: 10.237  Sterimol/L: 13.4599 
 
 Surface and Volume Properties
  Accessible surface: 637.059  Positive charged surface: 494.221  Negative charged surface: 142.839  Volume: 357.875
  Hydrophobic surface: 510.282  Hydrophilic surface: 126.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.