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CHEMDIV-ZINC02948013

 MMsINC code: MMs00896659
Type: Ionized
Formula: C20H26N5O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C
InChI:   InChI=1/C20H25N5O3/c1-14-13-18(26)22-19-16-5-3-4-6-17(16)25(24(14)19)15(2)20(27)21-7-8-23-9-11-28-12-10-23/h3-6,13,15H,7-12H2,1-2H3,(H,21,27)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -3.25066  SlogP: -0.666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106355  Sterimol/B1: 2.41549  Sterimol/B2: 4.48097  Sterimol/B3: 4.56126
  Sterimol/B4: 9.62698  Sterimol/L: 17.2781 
 
 Surface and Volume Properties
  Accessible surface: 648.502  Positive charged surface: 453.461  Negative charged surface: 195.041  Volume: 373.625
  Hydrophobic surface: 489.664  Hydrophilic surface: 158.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Parent related molecule:


MMs00896658
CHEMDIV-ZINC02948013