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COMGENEX-ZINC04378979

 MMsINC code: MMs01134714
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)CCN(C(=O)c1nccnc1)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H29N5O3/c1-18(19-5-3-2-4-6-19)25-21(28)7-10-27(12-11-26-13-15-30-16-14-26)22(29)20-17-23-8-9-24-20/h2-6,8-9,17-18H,7,10-16H2,1H3,(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -1.40063  SlogP: 1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704251  Sterimol/B1: 2.3783  Sterimol/B2: 4.73155  Sterimol/B3: 6.11422
  Sterimol/B4: 7.7509  Sterimol/L: 18.0757 
 
 Surface and Volume Properties
  Accessible surface: 708.251  Positive charged surface: 538.805  Negative charged surface: 169.446  Volume: 406.25
  Hydrophobic surface: 588.827  Hydrophilic surface: 119.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01134715
COMGENEX-ZINC04378979