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CHEMBLOCK-ZINC01070310

 MMsINC code: MMs00513325
Type: Neutral
Formula: C17H21N5O2
SMILES:   O(C(=O)C=1C(n2nc(nc2NC=1CCC)C)c1cccnc1)CC
InChI:   InChI=1/C17H21N5O2/c1-4-7-13-14(16(23)24-5-2)15(12-8-6-9-18-10-12)22-17(20-13)19-11(3)21-22/h6,8-10,15H,4-5,7H2,1-3H3,(H,19,20,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=56.7517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.388 g/mol  logS: -2.96717  SlogP: 2.70922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118913  Sterimol/B1: 2.27433  Sterimol/B2: 3.66834  Sterimol/B3: 3.88824
  Sterimol/B4: 10.1753  Sterimol/L: 14.2264 
 
 Surface and Volume Properties
  Accessible surface: 583.204  Positive charged surface: 399.943  Negative charged surface: 183.261  Volume: 318.375
  Hydrophobic surface: 425.744  Hydrophilic surface: 157.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.