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NCID-ZINC06006408

 MMsINC code: MMs02516108
Type: Ionized
Formula: C24H44N4O9+2
SMILES:   O(C(C)(C)C)C(=O)NCCNC(=O)C[NH+](CC(OC)=O)C1CCCCC1[NH+](CC(OC
)=O)CC(OC)=O
InChI:   InChI=1/C24H42N4O9/c1-24(2,3)37-23(33)26-12-11-25-19(29)13-27(14-20(30)34-4)17-9-7-8-10-18(17)28(15-21(31)35-5)16-22(32)36-6/h17-18H,7-16H2,1-6H3,(H,25,29)(H,26,33)/p+2/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=115.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.635 g/mol  logS: -2.92156  SlogP: -2.7727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118287  Sterimol/B1: 3.40623  Sterimol/B2: 7.68088  Sterimol/B3: 7.85346
  Sterimol/B4: 7.93425  Sterimol/L: 20.1103 
 
 Surface and Volume Properties
  Accessible surface: 875.387  Positive charged surface: 729.234  Negative charged surface: 146.153  Volume: 522
  Hydrophobic surface: 672.286  Hydrophilic surface: 203.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02516107
NCID-ZINC06006408