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CHEMDIV-ZINC03044404

 MMsINC code: MMs00907268
Type: Neutral
Formula: C22H30N2O2
SMILES:   O=C1N(C(c2c1cccc2)C(=O)NC1CCCCC1)C1CCC(CC1)C
InChI:   InChI=1/C22H30N2O2/c1-15-11-13-17(14-12-15)24-20(18-9-5-6-10-19(18)22(24)26)21(25)23-16-7-3-2-4-8-16/h5-6,9-10,15-17,20H,2-4,7-8,11-14H2,1H3,(H,23,25)/t15-,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -5.17749  SlogP: 4.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124096  Sterimol/B1: 2.30277  Sterimol/B2: 2.80449  Sterimol/B3: 5.90343
  Sterimol/B4: 9.14391  Sterimol/L: 15.3572 
 
 Surface and Volume Properties
  Accessible surface: 607.492  Positive charged surface: 421.559  Negative charged surface: 185.934  Volume: 361.625
  Hydrophobic surface: 535.665  Hydrophilic surface: 71.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.