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PUBCHEM-ZINC00750491

 MMsINC code: MMs02737360
Type: Neutral
Formula: C22H31N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C2CC2)ccc1N1CCC(CC1)C
InChI:   InChI=1/C22H31N3O3/c1-15-8-10-25(11-9-15)20-7-6-17(24-21(26)16-4-5-16)13-19(20)22(27)23-14-18-3-2-12-28-18/h6-7,13,15-16,18H,2-5,8-12,14H2,1H3,(H,23,27)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -3.93376  SlogP: 3.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075616  Sterimol/B1: 3.37928  Sterimol/B2: 4.08236  Sterimol/B3: 4.73338
  Sterimol/B4: 10.8269  Sterimol/L: 17.19 
 
 Surface and Volume Properties
  Accessible surface: 711.322  Positive charged surface: 539.848  Negative charged surface: 171.473  Volume: 388.75
  Hydrophobic surface: 560.248  Hydrophilic surface: 151.074
 
 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.