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IBS-ZINC02131424

 MMsINC code: MMs01793008
Type: Ionized
Formula: C19H23N4O4+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C1C(=O)N(C(C)C)C(=O)NC1=O
InChI:   InChI=1/C19H22N4O4/c1-9(2)23-18(25)14(17(24)22-19(23)26)16-15-11(6-7-20-16)12-8-10(27-3)4-5-13(12)21-15/h4-5,8-9,14,16,20-21H,6-7H2,1-3H3,(H,22,24,26)/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.92777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -3.02022  SlogP: 0.53557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568201  Sterimol/B1: 2.35276  Sterimol/B2: 2.51453  Sterimol/B3: 5.1653
  Sterimol/B4: 7.86863  Sterimol/L: 18.87 
 
 Surface and Volume Properties
  Accessible surface: 607.112  Positive charged surface: 434.113  Negative charged surface: 168.153  Volume: 347.25
  Hydrophobic surface: 406.363  Hydrophilic surface: 200.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01793007
IBS-ZINC02131424