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NIH-ZINC06530492

 MMsINC code: MMs02539057
Type: Neutral
Formula: C24H29N5O3
SMILES:   O1CCOc2c1cc(NC(=O)CN1CCN(CC1)c1nc3c(n1CCC)cccc3)cc2
InChI:   InChI=1/C24H29N5O3/c1-2-9-29-20-6-4-3-5-19(20)26-24(29)28-12-10-27(11-13-28)17-23(30)25-18-7-8-21-22(16-18)32-15-14-31-21/h3-8,16H,2,9-15,17H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.528 g/mol  logS: -5.04948  SlogP: 3.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488793  Sterimol/B1: 2.21551  Sterimol/B2: 2.37216  Sterimol/B3: 5.74445
  Sterimol/B4: 9.29965  Sterimol/L: 20.5872 
 
 Surface and Volume Properties
  Accessible surface: 748.652  Positive charged surface: 556.776  Negative charged surface: 191.876  Volume: 424.25
  Hydrophobic surface: 636.776  Hydrophilic surface: 111.876
 
 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


MMs02539058
NIH-ZINC06530492