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CHEMDIV-ZINC06803556

 MMsINC code: MMs01030710
Type: Neutral
Formula: C25H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCC(C)C1C)Cc1ccccc1
InChI:   InChI=1/C25H30N2O2/c1-17-9-8-13-22(18(17)2)26-15-21-20-12-6-7-14-23(20)27(24(21)25(28)29)16-19-10-4-3-5-11-19/h3-7,10-12,14,17-18,22,26H,8-9,13,15-16H2,1-2H3,(H,28,29)/t17-,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.38764  SlogP: 5.8349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602036  Sterimol/B1: 2.44603  Sterimol/B2: 4.83683  Sterimol/B3: 5.46394
  Sterimol/B4: 5.94746  Sterimol/L: 17.1018 
 
 Surface and Volume Properties
  Accessible surface: 655.929  Positive charged surface: 421.908  Negative charged surface: 227.774  Volume: 400.75
  Hydrophobic surface: 533.519  Hydrophilic surface: 122.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.