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CHEMDIV-ZINC06781465

 MMsINC code: MMs01021811
Type: Ionized
Formula: C19H31N5O4+2
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)NCC[NH+]1CCOCC1)c1cccnc1
InChI:   InChI=1/C19H29N5O4/c25-18(21-4-5-23-6-10-27-11-7-23)19(26)22-15-17(16-2-1-3-20-14-16)24-8-12-28-13-9-24/h1-3,14,17H,4-13,15H2,(H,21,25)(H,22,26)/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.488 g/mol  logS: -0.7754  SlogP: -3.7192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519355  Sterimol/B1: 2.09736  Sterimol/B2: 3.72644  Sterimol/B3: 4.5998
  Sterimol/B4: 7.59082  Sterimol/L: 20.2904 
 
 Surface and Volume Properties
  Accessible surface: 673.894  Positive charged surface: 576.566  Negative charged surface: 97.3276  Volume: 384.25
  Hydrophobic surface: 519.586  Hydrophilic surface: 154.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01021810
CHEMDIV-ZINC06781465