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ANALYTICONDISCOVERY-ZINC08300407

 MMsINC code: MMs00041675
Type: Ionized
Formula: C24H39N5O2+2
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C2CC[NH+](CC2)C)=C(NC(=O)NC2CCCCC2
)C=C1
InChI:   InChI=1/C24H37N5O2/c1-27-11-9-20(10-12-27)28-14-17-13-18(16-28)23-21(7-8-22(30)29(23)15-17)26-24(31)25-19-5-3-2-4-6-19/h7-8,17-20H,2-6,9-16H2,1H3,(H2,25,26,31)/p+2/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=45.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.609 g/mol  logS: -3.06527  SlogP: -0.56  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103012  Sterimol/B1: 2.16295  Sterimol/B2: 4.99038  Sterimol/B3: 5.06562
  Sterimol/B4: 10.2995  Sterimol/L: 18.0247 
 
 Surface and Volume Properties
  Accessible surface: 728.243  Positive charged surface: 600.321  Negative charged surface: 127.921  Volume: 438.5
  Hydrophobic surface: 592.632  Hydrophilic surface: 135.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00041674
ANALYTICONDISCOVERY-ZINC08300407