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| SMILES: | O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN1CCCCC1CC |
| InChI: | InChI=1/C23H31N3O2/c1-2-20-12-6-7-15-25(20)17-9-14-24-22(27)18-26-16-8-13-21(26)23(28)19-10-4-3-5-11-19/h3-5,8,10-11,13,16,20H,2,6-7,9,12,14-15,17-18H2,1H3,(H,24,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.5309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.52 g/mol | logS: -3.5032 | SlogP: 3.7563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.04366 | Sterimol/B1: 2.417 | Sterimol/B2: 3.60179 | Sterimol/B3: 3.73664 | |||
| Sterimol/B4: 8.68865 | Sterimol/L: 19.4249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.832 | Positive charged surface: 479.74 | Negative charged surface: 225.092 | Volume: 397.375 | |||
| Hydrophobic surface: 603 | Hydrophilic surface: 101.832 | |||||
| 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
