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| SMILES: | O=C1N(c2cc(ccc2N2C1CCC2)C(OC)=O)CC(=O)Nc1cc(ccc1)CC |
| InChI: | InChI=1/C23H25N3O4/c1-3-15-6-4-7-17(12-15)24-21(27)14-26-20-13-16(23(29)30-2)9-10-18(20)25-11-5-8-19(25)22(26)28/h4,6-7,9-10,12-13,19H,3,5,8,11,14H2,1-2H3,(H,24,27)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=180.938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.47 g/mol | logS: -5.47691 | SlogP: 2.98967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834132 | Sterimol/B1: 4.01009 | Sterimol/B2: 4.03565 | Sterimol/B3: 6.64222 | |||
| Sterimol/B4: 7.36606 | Sterimol/L: 16.6482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.189 | Positive charged surface: 486.472 | Negative charged surface: 210.717 | Volume: 389.25 | |||
| Hydrophobic surface: 552.954 | Hydrophilic surface: 144.235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: no related molecules available.