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IFLAB-ZINC04939514

 MMsINC code: MMs02067102
Type: Ionized
Formula: C20H32N3O4+
SMILES:   O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1ccc(cc1)C(C)C)C(=O)[O-]
InChI:   InChI=1/C20H31N3O4/c1-15(2)16-4-6-17(7-5-16)22-19(24)14-18(20(25)26)21-8-3-9-23-10-12-27-13-11-23/h4-7,15,18,21H,3,8-14H2,1-2H3,(H,22,24)(H,25,26)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -3.33884  SlogP: -1.8743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321919  Sterimol/B1: 2.38595  Sterimol/B2: 3.04152  Sterimol/B3: 4.94641
  Sterimol/B4: 8.20851  Sterimol/L: 20.7981 
 
 Surface and Volume Properties
  Accessible surface: 704.602  Positive charged surface: 520.781  Negative charged surface: 183.82  Volume: 384.25
  Hydrophobic surface: 510.036  Hydrophilic surface: 194.566
 
 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:


MMs02067101
IFLAB-ZINC04939514