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PUBCHEM-ZINC06045894

 MMsINC code: MMs03512447
Type: Ionized
Formula: C20H22N3+
SMILES:   [NH+]1(CCNCC1)C(c1cc2c(cc1)cccc2)c1ccncc1
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/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.417 g/mol  logS: -3.53536  SlogP: 1.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181245  Sterimol/B1: 4.07303  Sterimol/B2: 4.27359  Sterimol/B3: 5.09361
  Sterimol/B4: 6.86828  Sterimol/L: 14.8211 
 
 Surface and Volume Properties
  Accessible surface: 561.855  Positive charged surface: 402.779  Negative charged surface: 147.989  Volume: 320.625
  Hydrophobic surface: 503.323  Hydrophilic surface: 58.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03512446
PUBCHEM-ZINC06045894