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IBS-ZINC06664577

 MMsINC code: MMs01963760
Type: Ionized
Formula: C22H30N5O3+
SMILES:   O(C)c1ccc(cc1)CC(=O)NC(C(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1)C
InChI:   InChI=1/C22H29N5O3/c1-15(26-19(28)13-16-3-5-17(30-2)6-4-16)21(29)27-11-8-22(9-12-27)20-18(7-10-25-22)23-14-24-20/h3-6,14-15,25H,7-13H2,1-2H3,(H,23,24)(H,26,28)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.19341  SlogP: 0.41434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688362  Sterimol/B1: 2.23973  Sterimol/B2: 2.70099  Sterimol/B3: 4.96483
  Sterimol/B4: 10.1898  Sterimol/L: 18.3957 
 
 Surface and Volume Properties
  Accessible surface: 711.142  Positive charged surface: 553.81  Negative charged surface: 157.332  Volume: 404.25
  Hydrophobic surface: 554.532  Hydrophilic surface: 156.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01963759
IBS-ZINC06664577