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AURORAFEINCHEMIE-ZINC03882103

 MMsINC code: MMs00457664
Type: Ionized
Formula: C17H24N3O2+
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C3CC[NH2+]CC3)C2)=CC=C1
InChI:   InChI=1/C17H23N3O2/c21-16-3-1-2-15-14-8-12(10-20(15)16)9-19(11-14)17(22)13-4-6-18-7-5-13/h1-3,12-14,18H,4-11H2/p+1/t12-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -1.3334  SlogP: -0.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236759  Sterimol/B1: 2.727  Sterimol/B2: 3.0537  Sterimol/B3: 5.08552
  Sterimol/B4: 7.82099  Sterimol/L: 12.294 
 
 Surface and Volume Properties
  Accessible surface: 506.658  Positive charged surface: 397.163  Negative charged surface: 109.496  Volume: 299.5
  Hydrophobic surface: 387.968  Hydrophilic surface: 118.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00457663
AURORAFEINCHEMIE-ZINC03882103