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ENAMINE-ZINC06881999

 MMsINC code: MMs01710511
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CCN(CC1)CC)c1cn(nc1-c1cc(C)c(cc1)C)-c1ccccc1
InChI:   InChI=1/C24H28N4O/c1-4-26-12-14-27(15-13-26)24(29)22-17-28(21-8-6-5-7-9-21)25-23(22)20-11-10-18(2)19(3)16-20/h5-11,16-17H,4,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.29589  SlogP: 3.93384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624992  Sterimol/B1: 2.88754  Sterimol/B2: 4.29033  Sterimol/B3: 5.35415
  Sterimol/B4: 10.6725  Sterimol/L: 16.5707 
 
 Surface and Volume Properties
  Accessible surface: 693.401  Positive charged surface: 447.17  Negative charged surface: 246.231  Volume: 399.5
  Hydrophobic surface: 622.739  Hydrophilic surface: 70.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01710512
ENAMINE-ZINC06881999