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IFLAB-ZINC05257713

 MMsINC code: MMs02086780
Type: Neutral
Formula: C21H27N3O3
SMILES:   OC(=O)C(NCCNc1cc(ccc1)C)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C21H27N3O3/c1-3-16-7-9-17(10-8-16)24-20(25)14-19(21(26)27)23-12-11-22-18-6-4-5-15(2)13-18/h4-10,13,19,22-23H,3,11-12,14H2,1-2H3,(H,24,25)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.28553  SlogP: 3.04089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601874  Sterimol/B1: 2.431  Sterimol/B2: 2.75184  Sterimol/B3: 5.28206
  Sterimol/B4: 10.7048  Sterimol/L: 19.5793 
 
 Surface and Volume Properties
  Accessible surface: 708.878  Positive charged surface: 464.794  Negative charged surface: 244.085  Volume: 373.625
  Hydrophobic surface: 536.43  Hydrophilic surface: 172.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.