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PUBCHEM-ZINC06256315

 MMsINC code: MMs03641778
Type: Ionized
Formula: C20H28N3+
SMILES:   [NH+]1(CCNCC1)C(c1ccc(cc1)C(C)C)c1ncc(cc1)C
InChI:   InChI=1/C20H27N3/c1-15(2)17-5-7-18(8-6-17)20(23-12-10-21-11-13-23)19-9-4-16(3)14-22-19/h4-9,14-15,20-21H,10-13H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.465 g/mol  logS: -3.47523  SlogP: 2.18642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127388  Sterimol/B1: 2.42353  Sterimol/B2: 2.76933  Sterimol/B3: 4.85265
  Sterimol/B4: 10.5508  Sterimol/L: 14.4662 
 
 Surface and Volume Properties
  Accessible surface: 608.254  Positive charged surface: 467.309  Negative charged surface: 140.945  Volume: 343.375
  Hydrophobic surface: 528.966  Hydrophilic surface: 79.288
 
 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:


MMs03641777
PUBCHEM-ZINC06256315