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COMGENEX-ZINC04406271

 MMsINC code: MMs01136435
Type: Neutral
Formula: C24H36N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CCCC)CN(C(C)C)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H36N4O2/c1-7-8-14-27(16-21-10-9-13-26(21)6)23(29)17-28(18(2)3)24(30)25-22-12-11-19(4)15-20(22)5/h9-13,15,18H,7-8,14,16-17H2,1-6H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.97984  SlogP: 5.33874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129412  Sterimol/B1: 2.09911  Sterimol/B2: 3.71427  Sterimol/B3: 5.48062
  Sterimol/B4: 10.7024  Sterimol/L: 18.5171 
 
 Surface and Volume Properties
  Accessible surface: 743.304  Positive charged surface: 506.232  Negative charged surface: 237.072  Volume: 438.25
  Hydrophobic surface: 625.168  Hydrophilic surface: 118.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.