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| SMILES: | O=C(NC(C(C)C)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C24H37N3O2/c1-18(2)22(26-23(28)20-11-7-4-8-12-20)24(29)25-21-13-15-27(16-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3,(H,25,29)(H,26,28)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.0804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.579 g/mol | logS: -4.73912 | SlogP: 3.7547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513113 | Sterimol/B1: 2.54062 | Sterimol/B2: 2.66224 | Sterimol/B3: 5.10203 | |||
| Sterimol/B4: 8.1148 | Sterimol/L: 20.0388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.918 | Positive charged surface: 532.358 | Negative charged surface: 194.56 | Volume: 420.875 | |||
| Hydrophobic surface: 628.307 | Hydrophilic surface: 98.611 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
