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IBS-ZINC02329554

 MMsINC code: MMs01834003
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C1NCCNC1CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H28N4O2/c28-21(17-20-23(29)25-12-11-24-20)26-13-15-27(16-14-26)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20,22,24H,11-17H2,(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -3.20992  SlogP: 1.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081905  Sterimol/B1: 2.45959  Sterimol/B2: 3.63943  Sterimol/B3: 4.03225
  Sterimol/B4: 9.11704  Sterimol/L: 17.5145 
 
 Surface and Volume Properties
  Accessible surface: 669.852  Positive charged surface: 473.917  Negative charged surface: 195.935  Volume: 388.875
  Hydrophobic surface: 563.61  Hydrophilic surface: 106.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01834004
IBS-ZINC02329554