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PUBCHEM-ZINC06762381

 MMsINC code: MMs03855761
Type: Neutral
Formula: C21H29N3O3
SMILES:   Oc1ccc(cc1)CC(NCc1ccccc1)C(=O)NC(NO)CC(C)C
InChI:   InChI=1/C21H29N3O3/c1-15(2)12-20(24-27)23-21(26)19(13-16-8-10-18(25)11-9-16)22-14-17-6-4-3-5-7-17/h3-11,15,19-20,22,24-25,27H,12-14H2,1-2H3,(H,23,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -3.70027  SlogP: 2.82667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698406  Sterimol/B1: 2.20447  Sterimol/B2: 5.00625  Sterimol/B3: 6.06005
  Sterimol/B4: 7.04269  Sterimol/L: 16.7752 
 
 Surface and Volume Properties
  Accessible surface: 693.554  Positive charged surface: 449.036  Negative charged surface: 244.517  Volume: 379.75
  Hydrophobic surface: 497.645  Hydrophilic surface: 195.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03855762
PUBCHEM-ZINC06762381