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COMGENEX-ZINC06689317

 MMsINC code: MMs01184428
Type: Neutral
Formula: C21H31N5O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)NCC
InChI:   InChI=1/C21H31N5O2/c1-3-22-21(27)26(11-10-24-12-14-28-15-13-24)17-20-23-8-9-25(20)16-19-6-4-18(2)5-7-19/h4-9H,3,10-17H2,1-2H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -2.35469  SlogP: 2.63632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188623  Sterimol/B1: 2.42571  Sterimol/B2: 2.84137  Sterimol/B3: 6.2702
  Sterimol/B4: 12.0606  Sterimol/L: 15.3764 
 
 Surface and Volume Properties
  Accessible surface: 691.223  Positive charged surface: 527.992  Negative charged surface: 163.23  Volume: 393
  Hydrophobic surface: 592.368  Hydrophilic surface: 98.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01184429
COMGENEX-ZINC06689317