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CHEMDIV-ZINC04961498

 MMsINC code: MMs00974478
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(Nc1cc(ccc1)CC)c1cnn(c1C1CCNCC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O/c1-4-19-6-5-7-21(15-19)28-25(30)23-16-27-29(22-9-8-17(2)18(3)14-22)24(23)20-10-12-26-13-11-20/h5-9,14-16,20,26H,4,10-13H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.82759  SlogP: 4.77081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603705  Sterimol/B1: 2.05139  Sterimol/B2: 3.50077  Sterimol/B3: 5.37863
  Sterimol/B4: 7.00904  Sterimol/L: 19.5359 
 
 Surface and Volume Properties
  Accessible surface: 702.965  Positive charged surface: 483.301  Negative charged surface: 219.664  Volume: 412.75
  Hydrophobic surface: 623.341  Hydrophilic surface: 79.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00974479
CHEMDIV-ZINC04961498