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CHEMDIV-ZINC06797241

 MMsINC code: MMs01025730
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H25N5O2/c30-22(26-19-10-14-27(15-11-19)16-18-6-2-1-3-7-18)17-29-23-20(8-4-12-25-23)28-13-5-9-21(28)24(29)31/h1-9,12-13,19H,10-11,14-17H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -3.36125  SlogP: 2.8797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608719  Sterimol/B1: 3.4136  Sterimol/B2: 3.67232  Sterimol/B3: 4.09903
  Sterimol/B4: 7.60844  Sterimol/L: 19.3701 
 
 Surface and Volume Properties
  Accessible surface: 709.347  Positive charged surface: 453.621  Negative charged surface: 255.726  Volume: 404
  Hydrophobic surface: 593.327  Hydrophilic surface: 116.02
 
 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


MMs01025731
CHEMDIV-ZINC06797241