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NCID-ZINC05845705

 MMsINC code: MMs02506611
Type: Ionized
Formula: C22H31N5O+2
SMILES:   O=C(NCC[NH+](C)C)c1c2nc3c(cccc3)c(NCC[NH+](C)C)c2ccc1
InChI:   InChI=1/C22H29N5O/c1-26(2)14-12-23-20-16-8-5-6-11-19(16)25-21-17(20)9-7-10-18(21)22(28)24-13-15-27(3)4/h5-11H,12-15H2,1-4H3,(H,23,25)(H,24,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.524 g/mol  logS: -3.50969  SlogP: -0.1813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491493  Sterimol/B1: 2.24619  Sterimol/B2: 3.57984  Sterimol/B3: 5.34113
  Sterimol/B4: 8.55128  Sterimol/L: 19.7096 
 
 Surface and Volume Properties
  Accessible surface: 698.943  Positive charged surface: 561.753  Negative charged surface: 128.152  Volume: 400.625
  Hydrophobic surface: 515.577  Hydrophilic surface: 183.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02506610
NCID-ZINC05845705