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PUBCHEM-ZINC06045894

 MMsINC code: MMs03512446
Type: Neutral
Formula: C20H21N3
SMILES:   n1ccc(cc1)C(N1CCNCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H21N3/c1-2-4-18-15-19(6-5-16(18)3-1)20(17-7-9-21-10-8-17)23-13-11-22-12-14-23/h1-10,15,20,22H,11-14H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.409 g/mol  logS: -3.55975  SlogP: 3.3249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171651  Sterimol/B1: 3.81452  Sterimol/B2: 4.22683  Sterimol/B3: 4.84665
  Sterimol/B4: 7.12499  Sterimol/L: 14.5211 
 
 Surface and Volume Properties
  Accessible surface: 554.718  Positive charged surface: 397.738  Negative charged surface: 146.411  Volume: 314
  Hydrophobic surface: 505.535  Hydrophilic surface: 49.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03512447
PUBCHEM-ZINC06045894