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CHEMDIV-ZINC02872379

 MMsINC code: MMs00888517
Type: Neutral
Formula: C22H26N4O3
SMILES:   O(CC(=O)Nc1cc2nc3n(CCN(C3)CCOC)c2cc1)c1cc(ccc1)C
InChI:   InChI=1/C22H26N4O3/c1-16-4-3-5-18(12-16)29-15-22(27)23-17-6-7-20-19(13-17)24-21-14-25(10-11-28-2)8-9-26(20)21/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.21407  SlogP: 3.35702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199848  Sterimol/B1: 2.53989  Sterimol/B2: 3.65633  Sterimol/B3: 3.9312
  Sterimol/B4: 8.27182  Sterimol/L: 21.0786 
 
 Surface and Volume Properties
  Accessible surface: 721.156  Positive charged surface: 527.229  Negative charged surface: 193.927  Volume: 384.125
  Hydrophobic surface: 626.245  Hydrophilic surface: 94.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00888518
CHEMDIV-ZINC02872379