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| SMILES: | O=C(Nc1cccc(C)c1C)CC([NH2+]CCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C15H23N3O3/c1-10-5-3-6-12(11(10)2)18-14(19)9-13(15(20)21)17-8-4-7-16/h3,5-6,13,17H,4,7-9,16H2,1-2H3,(H,18,19)(H,20,21)/p+1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.4285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.375 g/mol | logS: -1.97086 | SlogP: -2.05406 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0236666 | Sterimol/B1: 2.87297 | Sterimol/B2: 2.93258 | Sterimol/B3: 4.54942 | |||
| Sterimol/B4: 6.61646 | Sterimol/L: 17.6511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.031 | Positive charged surface: 400.948 | Negative charged surface: 175.083 | Volume: 295.125 | |||
| Hydrophobic surface: 383.214 | Hydrophilic surface: 192.817 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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: 1 | ||||
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