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IBS-ZINC06661628

 MMsINC code: MMs01962053
Type: Ionized
Formula: C20H26N5O3+
SMILES:   O(C)c1ccc(cc1)C(=O)NCC(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1
InChI:   InChI=1/C20H25N5O3/c1-28-15-4-2-14(3-5-15)19(27)21-12-17(26)25-10-7-20(8-11-25)18-16(6-9-24-20)22-13-23-18/h2-5,13,24H,6-12H2,1H3,(H,21,27)(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -2.80473  SlogP: 0.09697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548274  Sterimol/B1: 2.77184  Sterimol/B2: 4.6004  Sterimol/B3: 4.96804
  Sterimol/B4: 5.75019  Sterimol/L: 21.0131 
 
 Surface and Volume Properties
  Accessible surface: 665.637  Positive charged surface: 520.274  Negative charged surface: 145.363  Volume: 370
  Hydrophobic surface: 506.932  Hydrophilic surface: 158.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs01962052
IBS-ZINC06661628