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PUBCHEM-ZINC05094793

 MMsINC code: MMs03199326
Type: Neutral
Formula: C25H29N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H29N3O2/c1-18(2)19-7-9-20(10-8-19)24-17-22(21-5-3-4-6-23(21)27-24)25(29)26-11-12-28-13-15-30-16-14-28/h3-10,17-18H,11-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.20846  SlogP: 4.0872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287694  Sterimol/B1: 2.34959  Sterimol/B2: 2.35021  Sterimol/B3: 4.88881
  Sterimol/B4: 12.2515  Sterimol/L: 17.8658 
 
 Surface and Volume Properties
  Accessible surface: 730.894  Positive charged surface: 505.651  Negative charged surface: 214.394  Volume: 407
  Hydrophobic surface: 622.633  Hydrophilic surface: 108.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03199327
PUBCHEM-ZINC05094793