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COMGENEX-ZINC04752082

 MMsINC code: MMs01156941
Type: Ionized
Formula: C19H34N3O+
SMILES:   O=C(N(CC=1C2CC(CC=1)C2(C)C)CC[NH+]1CCNCC1)CC
InChI:   InChI=1/C19H33N3O/c1-4-18(23)22(12-11-21-9-7-20-8-10-21)14-15-5-6-16-13-17(15)19(16,2)3/h5,16-17,20H,4,6-14H2,1-3H3/p+1/t16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.501 g/mol  logS: -2.87113  SlogP: 0.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172626  Sterimol/B1: 2.16878  Sterimol/B2: 3.56385  Sterimol/B3: 4.96082
  Sterimol/B4: 9.63907  Sterimol/L: 14.8001 
 
 Surface and Volume Properties
  Accessible surface: 602.384  Positive charged surface: 447.753  Negative charged surface: 90.317  Volume: 356
  Hydrophobic surface: 468.108  Hydrophilic surface: 134.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01156940
COMGENEX-ZINC04752082