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ENAMINE-ZINC03564947

 MMsINC code: MMs01510916
Type: Neutral
Formula: C21H30N5O3+
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C[NH+]1CC(CCC1)C)CC
InChI:   InChI=1/C21H29N5O3/c1-3-25(17(27)14-24-11-7-8-15(2)12-24)18-19(22)26(21(29)23-20(18)28)13-16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-14,22H2,1-2H3,(H,23,28,29)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -3.40984  SlogP: 0.2959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145334  Sterimol/B1: 2.45738  Sterimol/B2: 3.8548  Sterimol/B3: 5.55521
  Sterimol/B4: 8.96423  Sterimol/L: 16.8168 
 
 Surface and Volume Properties
  Accessible surface: 663.368  Positive charged surface: 470.79  Negative charged surface: 192.578  Volume: 397.5
  Hydrophobic surface: 465.58  Hydrophilic surface: 197.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01510917
ENAMINE-ZINC03564947