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IFLAB-ZINC04304082

 MMsINC code: MMs02037430
Type: Ionized
Formula: C24H30N5O+
SMILES:   O=C(N1CCN(CC1)c1ccccc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H29N5O/c30-23(29-16-14-28(15-17-29)20-6-2-1-3-7-20)18-27-12-10-19(11-13-27)24-25-21-8-4-5-9-22(21)26-24/h1-9,19H,10-18H2,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -3.90904  SlogP: 1.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308167  Sterimol/B1: 2.96018  Sterimol/B2: 3.57442  Sterimol/B3: 4.43551
  Sterimol/B4: 4.58775  Sterimol/L: 24.1673 
 
 Surface and Volume Properties
  Accessible surface: 722.552  Positive charged surface: 511.152  Negative charged surface: 211.4  Volume: 413.125
  Hydrophobic surface: 629.318  Hydrophilic surface: 93.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02037429
IFLAB-ZINC04304082