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PUBCHEM-ZINC01999978

 MMsINC code: MMs02842310
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(CC)C(=O)N(CC(N(CCc1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C21H28N2O2/c1-4-25-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.93948  SlogP: 4.21247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079923  Sterimol/B1: 2.51488  Sterimol/B2: 3.51673  Sterimol/B3: 3.79486
  Sterimol/B4: 10.2267  Sterimol/L: 17.0307 
 
 Surface and Volume Properties
  Accessible surface: 643.013  Positive charged surface: 424.597  Negative charged surface: 218.416  Volume: 361.75
  Hydrophobic surface: 579.636  Hydrophilic surface: 63.377
 
 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


MMs02842311
PUBCHEM-ZINC01999978