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IFLAB-ZINC04062339

 MMsINC code: MMs02011150
Type: Neutral
Formula: C23H26N4O3
SMILES:   O(C)c1ccc(N2CCN(CC2)CCNC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C23H26N4O3/c1-30-18-8-6-17(7-9-18)27-14-12-26(13-15-27)11-10-24-23(29)22(28)20-16-25-21-5-3-2-4-19(20)21/h2-9,16,25H,10-15H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -3.97112  SlogP: 2.2976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194069  Sterimol/B1: 2.42295  Sterimol/B2: 3.64604  Sterimol/B3: 4.73456
  Sterimol/B4: 5.082  Sterimol/L: 25.1618 
 
 Surface and Volume Properties
  Accessible surface: 711.356  Positive charged surface: 487.706  Negative charged surface: 217.852  Volume: 395.625
  Hydrophobic surface: 565.114  Hydrophilic surface: 146.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02011151
IFLAB-ZINC04062339