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CHEMDIV-ZINC02926210

 MMsINC code: MMs00892455
Type: Neutral
Formula: C23H28N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H28N4O2/c1-17(2)18-3-6-20(7-4-18)27-16-25-21-15-19(5-8-22(21)27)23(28)24-9-10-26-11-13-29-14-12-26/h3-8,15-17H,9-14H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.36231  SlogP: 3.2109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218183  Sterimol/B1: 2.27325  Sterimol/B2: 3.47978  Sterimol/B3: 4.20222
  Sterimol/B4: 7.45439  Sterimol/L: 21.4578 
 
 Surface and Volume Properties
  Accessible surface: 713.713  Positive charged surface: 510.028  Negative charged surface: 203.685  Volume: 394.5
  Hydrophobic surface: 584.25  Hydrophilic surface: 129.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00892456
CHEMDIV-ZINC02926210