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COMGENEX-ZINC06728480

 MMsINC code: MMs01196452
Type: Ionized
Formula: C21H29N7O2
SMILES:   O1CC[NH+](CC1)CCN(C(=O)c1ccc(nc1)N1NC=C[CH-]1)Cc1n(nc(c1)C)C
InChI:   InChI=1/C21H28N7O2/c1-17-14-19(25(2)24-17)16-27(9-8-26-10-12-30-13-11-26)21(29)18-4-5-20(22-15-18)28-7-3-6-23-28/h3-7,14-15,23H,8-13,16H2,1-2H3/q-1/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.51 g/mol  logS: -0.99809  SlogP: 0.30671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159494  Sterimol/B1: 2.55302  Sterimol/B2: 4.04371  Sterimol/B3: 5.99597
  Sterimol/B4: 6.48309  Sterimol/L: 16.3518 
 
 Surface and Volume Properties
  Accessible surface: 634.518  Positive charged surface: 453.192  Negative charged surface: 181.326  Volume: 406.875
  Hydrophobic surface: 505.902  Hydrophilic surface: 128.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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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MMs01196451
COMGENEX-ZINC06728480