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PUBCHEM-ZINC02037583

 MMsINC code: MMs02862060
Type: Neutral
Formula: C19H29N3
SMILES:   n1(cc(c2c1cccc2)C1N(CCC1)C)CCN(CC)CC
InChI:   InChI=1/C19H29N3/c1-4-21(5-2)13-14-22-15-17(18-11-8-12-20(18)3)16-9-6-7-10-19(16)22/h6-7,9-10,15,18H,4-5,8,11-14H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -2.54493  SlogP: 4.1117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091897  Sterimol/B1: 2.69439  Sterimol/B2: 4.61433  Sterimol/B3: 5.05206
  Sterimol/B4: 6.21383  Sterimol/L: 15.5267 
 
 Surface and Volume Properties
  Accessible surface: 587.927  Positive charged surface: 448.761  Negative charged surface: 136.672  Volume: 330.875
  Hydrophobic surface: 534.541  Hydrophilic surface: 53.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02862061
PUBCHEM-ZINC02037583