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| SMILES: | O=C(NC(=O)NC1CCCCC1)C(N1CCC(=CC1)c1ccccc1)C |
| InChI: | InChI=1/C21H29N3O2/c1-16(20(25)23-21(26)22-19-10-6-3-7-11-19)24-14-12-18(13-15-24)17-8-4-2-5-9-17/h2,4-5,8-9,12,16,19H,3,6-7,10-11,13-15H2,1H3,(H2,22,23,25,26)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.3901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.482 g/mol | logS: -4.00195 | SlogP: 3.3227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419493 | Sterimol/B1: 2.15991 | Sterimol/B2: 3.31372 | Sterimol/B3: 3.92263 | |||
| Sterimol/B4: 7.33492 | Sterimol/L: 20.9169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.546 | Positive charged surface: 467.074 | Negative charged surface: 196.473 | Volume: 364 | |||
| Hydrophobic surface: 544.682 | Hydrophilic surface: 118.864 | |||||
| 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
