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CHEMDIV-ZINC06797135

 MMsINC code: MMs01025624
Type: Ionized
Formula: C22H28N5O2+
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)N1CCC([NH+]2CCCCC2)CC1
InChI:   InChI=1/C22H27N5O2/c28-20(25-14-8-17(9-15-25)24-11-2-1-3-12-24)16-27-21-18(6-4-10-23-21)26-13-5-7-19(26)22(27)29/h4-7,10,13,17H,1-3,8-9,11-12,14-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -2.21712  SlogP: 0.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437472  Sterimol/B1: 2.56216  Sterimol/B2: 3.43343  Sterimol/B3: 3.85755
  Sterimol/B4: 8.42435  Sterimol/L: 18.7901 
 
 Surface and Volume Properties
  Accessible surface: 662.153  Positive charged surface: 467.753  Negative charged surface: 194.4  Volume: 387.125
  Hydrophobic surface: 546.973  Hydrophilic surface: 115.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01025623
CHEMDIV-ZINC06797135