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ACDBLOCKS-ZINC03734652

 MMsINC code: MMs00001602
Type: Tautomer
Formula: C13H19N
SMILES:   N1CCCCC1Cc1cc(ccc1)C
InChI:   InChI=1/C13H19N/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14-13/h4-6,9,13-14H,2-3,7-8,10H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.41492  SlogP: 2.67959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12717  Sterimol/B1: 2.33275  Sterimol/B2: 2.74518  Sterimol/B3: 4.50194
  Sterimol/B4: 5.75107  Sterimol/L: 12.404 
 
 Surface and Volume Properties
  Accessible surface: 430.852  Positive charged surface: 312.477  Negative charged surface: 118.375  Volume: 217.5
  Hydrophobic surface: 420.086  Hydrophilic surface: 10.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00001601
ACDBLOCKS-ZINC03734652