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IBS-ZINC02292036

 MMsINC code: MMs01825291
Type: Ionized
Formula: C19H39N3+2
SMILES:   [NH2+]1CCN(CC1)CC[NH2+]C(CC\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C19H37N3/c1-17(2)7-5-8-18(3)9-6-10-19(4)21-13-16-22-14-11-20-12-15-22/h7,9,19-21H,5-6,8,10-16H2,1-4H3/p+2/b18-9-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.542 g/mol  logS: -3.17106  SlogP: 1.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687596  Sterimol/B1: 2.17473  Sterimol/B2: 2.67432  Sterimol/B3: 6.17724
  Sterimol/B4: 8.60289  Sterimol/L: 18.3633 
 
 Surface and Volume Properties
  Accessible surface: 691.435  Positive charged surface: 571.864  Negative charged surface: 119.571  Volume: 375
  Hydrophobic surface: 573.715  Hydrophilic surface: 117.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs01825289
IBS-ZINC02292036