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IBS-ZINC02590373

 MMsINC code: MMs01869621
Type: Neutral
Formula: C19H29N3
SMILES:   [nH]1c2c(CCCC2NCCN(CC)CC)c2cc(ccc12)C
InChI:   InChI=1/C19H29N3/c1-4-22(5-2)12-11-20-18-8-6-7-15-16-13-14(3)9-10-17(16)21-19(15)18/h9-10,13,18,20-21H,4-8,11-12H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -3.18184  SlogP: 3.88059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680933  Sterimol/B1: 2.2062  Sterimol/B2: 4.95717  Sterimol/B3: 5.50011
  Sterimol/B4: 6.56457  Sterimol/L: 17.7492 
 
 Surface and Volume Properties
  Accessible surface: 610.457  Positive charged surface: 447.05  Negative charged surface: 157.403  Volume: 331
  Hydrophobic surface: 534.628  Hydrophilic surface: 75.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01869622
IBS-ZINC02590373