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NCID-ZINC05106189

 MMsINC code: MMs02442332
Type: Neutral
Formula: C23H27N3O2
SMILES:   OC12NN(C(C1CN(C2=O)C1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27N3O2/c27-22-23(28)20(16-25(22)18-12-6-2-7-13-18)21(17-10-4-1-5-11-17)26(24-23)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20-21,24,28H,2,6-7,12-13,16H2/t20-,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.30569  SlogP: 3.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116207  Sterimol/B1: 2.49484  Sterimol/B2: 3.34389  Sterimol/B3: 4.69901
  Sterimol/B4: 9.76975  Sterimol/L: 16.6616 
 
 Surface and Volume Properties
  Accessible surface: 631.154  Positive charged surface: 414.666  Negative charged surface: 216.487  Volume: 374
  Hydrophobic surface: 556.602  Hydrophilic surface: 74.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.