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CHEMBRIDGE-ZINC02225659

 MMsINC code: MMs00704854
Type: Ionized
Formula: C17H29N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCOC)CN1CC[NH+](CC1)CC)C
InChI:   InChI=1/C17H28N6O3/c1-5-21-6-8-22(9-7-21)12-13-18-15-14(23(13)10-11-26-4)16(24)20(3)17(25)19(15)2/h5-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.458 g/mol  logS: -0.88379  SlogP: -0.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122863  Sterimol/B1: 2.20098  Sterimol/B2: 4.07061  Sterimol/B3: 6.00906
  Sterimol/B4: 8.5631  Sterimol/L: 16.7643 
 
 Surface and Volume Properties
  Accessible surface: 630.495  Positive charged surface: 547.339  Negative charged surface: 83.1563  Volume: 360.125
  Hydrophobic surface: 486.763  Hydrophilic surface: 143.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00704853
CHEMBRIDGE-ZINC02225659