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CHEMDIV-ZINC04711961

 MMsINC code: MMs00943365
Type: Neutral
Formula: C25H37N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCC(CC1)Cc1ccccc1)C1CCCC1
InChI:   InChI=1/C25H37N3O2/c29-24-12-11-23(28(24)22-9-4-5-10-22)25(30)26-15-6-16-27-17-13-21(14-18-27)19-20-7-2-1-3-8-20/h1-3,7-8,21-23H,4-6,9-19H2,(H,26,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.59 g/mol  logS: -3.88933  SlogP: 3.38097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285031  Sterimol/B1: 2.41489  Sterimol/B2: 2.98466  Sterimol/B3: 4.08568
  Sterimol/B4: 7.86293  Sterimol/L: 22.3695 
 
 Surface and Volume Properties
  Accessible surface: 754.705  Positive charged surface: 567.251  Negative charged surface: 187.453  Volume: 432.125
  Hydrophobic surface: 704.115  Hydrophilic surface: 50.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00943366
CHEMDIV-ZINC04711961