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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)C(CC)C)C(=O)N |
| InChI: | InChI=1/C15H23N3O3/c1-3-9(2)13(16)15(21)18-12(14(17)20)8-10-4-6-11(19)7-5-10/h4-7,9,12-13,19H,3,8,16H2,1-2H3,(H2,17,20)(H,18,21)/t9-,12+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.0365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.367 g/mol | logS: -2.44642 | SlogP: 0.27817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119696 | Sterimol/B1: 3.27205 | Sterimol/B2: 3.46783 | Sterimol/B3: 5.82011 | |||
| Sterimol/B4: 6.35096 | Sterimol/L: 12.8002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.448 | Positive charged surface: 343.336 | Negative charged surface: 172.111 | Volume: 286.75 | |||
| Hydrophobic surface: 269.969 | Hydrophilic surface: 245.479 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
