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PUBCHEM-ZINC01566073

 MMsINC code: MMs02814645
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(CCCN(C)C)c1cc2c3cc(ccc3n(c2cc1)CC)C(=O)CCCN(C)C
InChI:   InChI=1/C26H35N3O2/c1-6-29-23-13-11-19(25(30)9-7-15-27(2)3)17-21(23)22-18-20(12-14-24(22)29)26(31)10-8-16-28(4)5/h11-14,17-18H,6-10,15-16H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -4.31566  SlogP: 5.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150899  Sterimol/B1: 2.44387  Sterimol/B2: 2.57163  Sterimol/B3: 4.15836
  Sterimol/B4: 10.885  Sterimol/L: 24.2773 
 
 Surface and Volume Properties
  Accessible surface: 792.261  Positive charged surface: 613.264  Negative charged surface: 169.125  Volume: 448
  Hydrophobic surface: 700.112  Hydrophilic surface: 92.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02814646
PUBCHEM-ZINC01566073