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IFLAB-ZINC04939493

 MMsINC code: MMs02067081
Type: Ionized
Formula: C19H30N3O4+
SMILES:   O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1ccc(cc1)CC)C(=O)[O-]
InChI:   InChI=1/C19H29N3O4/c1-2-15-4-6-16(7-5-15)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.466 g/mol  logS: -2.82362  SlogP: -2.43533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051866  Sterimol/B1: 2.60733  Sterimol/B2: 3.31182  Sterimol/B3: 4.2662
  Sterimol/B4: 10.4969  Sterimol/L: 18.2953 
 
 Surface and Volume Properties
  Accessible surface: 688.204  Positive charged surface: 506.04  Negative charged surface: 182.165  Volume: 367.875
  Hydrophobic surface: 497.786  Hydrophilic surface: 190.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  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:


MMs02067080
IFLAB-ZINC04939493