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PUBCHEM-ZINC06904676

 MMsINC code: MMs03895452
Type: Ionized
Formula: C15H30N7O2+
SMILES:   O=C(NC1[N-]C(NC(=O)C2NCC[NH2+]C2)CCC1)C1NCC[NH2+]C1
InChI:   InChI=1/C15H28N7O2/c23-14(10-8-16-4-6-18-10)21-12-2-1-3-13(20-12)22-15(24)11-9-17-5-7-19-11/h10-13,16-19H,1-9H2,(H,21,23)(H,22,24)/q-1/p+2/t10-,11-,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.452 g/mol  logS: 0.44072  SlogP: -4.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835407  Sterimol/B1: 2.51916  Sterimol/B2: 2.90056  Sterimol/B3: 4.57657
  Sterimol/B4: 8.70385  Sterimol/L: 16.033 
 
 Surface and Volume Properties
  Accessible surface: 623.73  Positive charged surface: 530.827  Negative charged surface: 92.9031  Volume: 333
  Hydrophobic surface: 391.53  Hydrophilic surface: 232.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs03895451
PUBCHEM-ZINC06904676