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COMGENEX-ZINC06689579

 MMsINC code: MMs01184715
Type: Neutral
Formula: C23H35N5O3
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1cc(OC)ccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H35N5O3/c1-23(2,3)25-22(29)28(11-10-26-12-14-31-15-13-26)18-21-24-8-9-27(21)17-19-6-5-7-20(16-19)30-4/h5-9,16H,10-15,17-18H2,1-4H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.565 g/mol  logS: -2.58557  SlogP: 3.1151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254011  Sterimol/B1: 3.47233  Sterimol/B2: 4.83642  Sterimol/B3: 6.30238
  Sterimol/B4: 10.4395  Sterimol/L: 15.3928 
 
 Surface and Volume Properties
  Accessible surface: 742.83  Positive charged surface: 578.766  Negative charged surface: 164.064  Volume: 437.625
  Hydrophobic surface: 619.096  Hydrophilic surface: 123.734
 
 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


MMs01184717
COMGENEX-ZINC06689579


MMs01184716
COMGENEX-ZINC06689579