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NCID-ZINC01574759

 MMsINC code: MMs02233796
Type: Ionized
Formula: C21H27N4O4+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)\C=C\c1ccccc1)C=1N(C)C(=O)N(C)C(=O)C=
1
InChI:   InChI=1/C21H26N4O4/c1-22-18(16-20(27)23(2)21(22)28)25(11-10-24-12-14-29-15-13-24)19(26)9-8-17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3/p+1/b9-8+

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Potential Energy
Epot(MMFF94)=68.6332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.06111  SlogP: -0.1913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107242  Sterimol/B1: 2.07051  Sterimol/B2: 4.81734  Sterimol/B3: 6.90678
  Sterimol/B4: 7.03328  Sterimol/L: 18.0657 
 
 Surface and Volume Properties
  Accessible surface: 694.59  Positive charged surface: 503.799  Negative charged surface: 190.791  Volume: 391.875
  Hydrophobic surface: 553.642  Hydrophilic surface: 140.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02233795
NCID-ZINC01574759