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PUBCHEM-ZINC04134208

 MMsINC code: MMs03093537
Type: Neutral
Formula: C23H37N3
SMILES:   N1(CCN(CC1)C1CCN(CC1)Cc1ccccc1)C1CCCCC1C
InChI:   InChI=1/C23H37N3/c1-20-7-5-6-10-23(20)26-17-15-25(16-18-26)22-11-13-24(14-12-22)19-21-8-3-2-4-9-21/h2-4,8-9,20,22-23H,5-7,10-19H2,1H3/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.57 g/mol  logS: -3.42624  SlogP: 4.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044863  Sterimol/B1: 2.33673  Sterimol/B2: 3.23018  Sterimol/B3: 5.12769
  Sterimol/B4: 5.47322  Sterimol/L: 19.7274 
 
 Surface and Volume Properties
  Accessible surface: 652.58  Positive charged surface: 512.974  Negative charged surface: 139.606  Volume: 389.5
  Hydrophobic surface: 627.06  Hydrophilic surface: 25.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03093538
PUBCHEM-ZINC04134208