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COMGENEX-ZINC00750466

 MMsINC code: MMs01127687
Type: Neutral
Formula: C22H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C(C)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C22H33N3O3/c1-15(2)21(26)24-17-6-7-20(25-10-8-16(3)9-11-25)19(13-17)22(27)23-14-18-5-4-12-28-18/h6-7,13,15-16,18H,4-5,8-12,14H2,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.0358  SlogP: 3.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659084  Sterimol/B1: 3.43192  Sterimol/B2: 3.60282  Sterimol/B3: 3.89186
  Sterimol/B4: 11.6636  Sterimol/L: 17.0657 
 
 Surface and Volume Properties
  Accessible surface: 714.297  Positive charged surface: 550.148  Negative charged surface: 164.149  Volume: 395.125
  Hydrophobic surface: 576.146  Hydrophilic surface: 138.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.