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| SMILES: | O=C(Nc1cc(C)c(cc1)C)CC([NH2+]CCCCCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C18H29N3O3/c1-13-7-8-15(11-14(13)2)21-17(22)12-16(18(23)24)20-10-6-4-3-5-9-19/h7-8,11,16,20H,3-6,9-10,12,19H2,1-2H3,(H,21,22)(H,23,24)/p+1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.5402 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.456 g/mol | logS: -2.88962 | SlogP: -0.88376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0222808 | Sterimol/B1: 2.35461 | Sterimol/B2: 2.67039 | Sterimol/B3: 2.99328 | |||
| Sterimol/B4: 10.7834 | Sterimol/L: 19.9392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.071 | Positive charged surface: 488.988 | Negative charged surface: 184.083 | Volume: 350 | |||
| Hydrophobic surface: 470.965 | Hydrophilic surface: 202.106 | |||||
| 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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