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NANOSIN-ZINC04644883

 MMsINC code: MMs02208636
Type: Ionized
Formula: C15H30N3O2+
SMILES:   O1CCN(CC1)CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C15H29N3O2/c1-14(2)9-12(10-15(3,4)17-14)16-13(19)11-18-5-7-20-8-6-18/h12,17H,5-11H2,1-4H3,(H,16,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.424 g/mol  logS: -1.55625  SlogP: -0.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108063  Sterimol/B1: 2.61914  Sterimol/B2: 3.04098  Sterimol/B3: 4.92778
  Sterimol/B4: 6.48691  Sterimol/L: 15.3228 
 
 Surface and Volume Properties
  Accessible surface: 544.408  Positive charged surface: 438.196  Negative charged surface: 106.211  Volume: 304.25
  Hydrophobic surface: 410.245  Hydrophilic surface: 134.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02208635
NANOSIN-ZINC04644883