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CHEMDIV-ZINC06900718

 MMsINC code: MMs01058918
Type: Neutral
Formula: C24H29N5O
SMILES:   O=C(N1CCC(N2CCCCC2)CC1)c1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C24H29N5O/c1-18-26-22-6-5-13-25-23(22)29(18)21-9-7-19(8-10-21)24(30)28-16-11-20(12-17-28)27-14-3-2-4-15-27/h5-10,13,20H,2-4,11-12,14-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.53 g/mol  logS: -4.73822  SlogP: 3.81942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053639  Sterimol/B1: 2.5147  Sterimol/B2: 2.91245  Sterimol/B3: 5.57501
  Sterimol/B4: 8.0284  Sterimol/L: 19.2429 
 
 Surface and Volume Properties
  Accessible surface: 695.322  Positive charged surface: 509.533  Negative charged surface: 185.789  Volume: 404.625
  Hydrophobic surface: 627.946  Hydrophilic surface: 67.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01058919
CHEMDIV-ZINC06900718