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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C1NCCC1)C(=O)NCC(=O)N |
| InChI: | InChI=1/C16H22N4O4/c17-14(22)9-19-15(23)13(8-10-3-5-11(21)6-4-10)20-16(24)12-2-1-7-18-12/h3-6,12-13,18,21H,1-2,7-9H2,(H2,17,22)(H,19,23)(H,20,24)/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.05 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.376 g/mol | logS: -2.00098 | SlogP: -1.22703 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0821266 | Sterimol/B1: 2.28412 | Sterimol/B2: 4.5466 | Sterimol/B3: 5.0243 | |||
| Sterimol/B4: 8.83318 | Sterimol/L: 15.4666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.563 | Positive charged surface: 414.69 | Negative charged surface: 185.872 | Volume: 313.875 | |||
| Hydrophobic surface: 346.63 | Hydrophilic surface: 253.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
