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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCCCN |
| InChI: | InChI=1/C17H25N3O4/c1-12(21)19-15(11-13-7-3-2-4-8-13)16(22)20-14(17(23)24)9-5-6-10-18/h2-4,7-8,14-15H,5-6,9-11,18H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.03 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.404 g/mol | logS: -2.06492 | SlogP: 0.43217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146138 | Sterimol/B1: 2.40945 | Sterimol/B2: 2.93957 | Sterimol/B3: 6.91512 | |||
| Sterimol/B4: 7.95469 | Sterimol/L: 16.4316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.142 | Positive charged surface: 417.806 | Negative charged surface: 202.336 | Volume: 328.125 | |||
| Hydrophobic surface: 409.857 | Hydrophilic surface: 210.285 | |||||
| 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: no related molecules available.