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CHEMBRIDGE-ZINC02078548

 MMsINC code: MMs00701626
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C1N(CC(=O)N2CCN(CC2)Cc2ccccc2)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C22H27N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-5,16-17,19-20H,6-14H2/t16-,17+,19+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.58344  SlogP: 1.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493865  Sterimol/B1: 2.83179  Sterimol/B2: 3.60581  Sterimol/B3: 4.32711
  Sterimol/B4: 6.80948  Sterimol/L: 19.1281 
 
 Surface and Volume Properties
  Accessible surface: 649.56  Positive charged surface: 447.797  Negative charged surface: 201.763  Volume: 368.125
  Hydrophobic surface: 552.107  Hydrophilic surface: 97.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00701627
CHEMBRIDGE-ZINC02078548