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NCID-ZINC05202848

 MMsINC code: MMs02448419
Type: Neutral
Formula: C21H29N3O
SMILES:   OC(C(NCCN1CCN(CC1)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H29N3O/c1-23-14-16-24(17-15-23)13-12-22-20(18-8-4-2-5-9-18)21(25)19-10-6-3-7-11-19/h2-11,20-22,25H,12-17H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -2.63536  SlogP: 2.4893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920725  Sterimol/B1: 3.25056  Sterimol/B2: 4.76098  Sterimol/B3: 5.38401
  Sterimol/B4: 6.43354  Sterimol/L: 17.8574 
 
 Surface and Volume Properties
  Accessible surface: 628.516  Positive charged surface: 480.894  Negative charged surface: 147.622  Volume: 360.375
  Hydrophobic surface: 583.282  Hydrophilic surface: 45.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02448420
NCID-ZINC05202848