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ENAMINE-ZINC04476920

 MMsINC code: MMs01540292
Type: Neutral
Formula: C25H33N3O3
SMILES:   O=C1N(CC(=O)NC(C)C23CC4CC(C2)CC(C3)C4)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C25H33N3O3/c1-15-4-6-20(7-5-15)24(3)22(30)28(23(31)27-24)14-21(29)26-16(2)25-11-17-8-18(12-25)10-19(9-17)13-25/h4-7,16-19H,8-14H2,1-3H3,(H,26,29)(H,27,31)/t16-,17-,18+,19-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -6.82102  SlogP: 3.79462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648914  Sterimol/B1: 2.41732  Sterimol/B2: 3.83793  Sterimol/B3: 4.74578
  Sterimol/B4: 6.34975  Sterimol/L: 20.3575 
 
 Surface and Volume Properties
  Accessible surface: 693.642  Positive charged surface: 467.611  Negative charged surface: 226.031  Volume: 416.5
  Hydrophobic surface: 547.01  Hydrophilic surface: 146.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.