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COMGENEX-ZINC06677060

MMsINC code: MMs01179486

Type: Neutral
Formula: C22H30N6O
SMILES:   O=C(N(CC1N(CCC1)CC)Cc1nc2c(n1C)cccc2)c1n(nc(c1)C)C
InChI:   InChI=1/C22H30N6O/c1-5-27-12-8-9-17(27)14-28(22(29)20-13-16(2)24-26(20)4)15-21-23-18-10-6-7-11-19(18)25(21)3/h6-7,10-11,13,17H,5,8-9,12,14-15H2,1-4H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=133.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.523 g/mol  logS: -2.91229  SlogP: 3.72672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252127  Sterimol/B1: 2.47402  Sterimol/B2: 2.52498  Sterimol/B3: 7.20153
  Sterimol/B4: 9.23138  Sterimol/L: 15.1359 
 
 Surface and Volume Properties
  Accessible surface: 661.542  Positive charged surface: 477.701  Negative charged surface: 183.841  Volume: 395.5
  Hydrophobic surface: 583.782  Hydrophilic surface: 77.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01179487
COMGENEX-ZINC06677060