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| SMILES: | O=C1NCCCCC1NC(=O)CCN(C(=O)c1ncc(nc1)C)Cc1ccccc1 |
| InChI: | InChI=1/C22H27N5O3/c1-16-13-25-19(14-24-16)22(30)27(15-17-7-3-2-4-8-17)12-10-20(28)26-18-9-5-6-11-23-21(18)29/h2-4,7-8,13-14,18H,5-6,9-12,15H2,1H3,(H,23,29)(H,26,28)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=117.19 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.49 g/mol | logS: -2.12416 | SlogP: 1.86882 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0843417 | Sterimol/B1: 2.35711 | Sterimol/B2: 3.11821 | Sterimol/B3: 4.5253 | |||
| Sterimol/B4: 10.6989 | Sterimol/L: 17.886 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.088 | Positive charged surface: 485.333 | Negative charged surface: 196.755 | Volume: 394.875 | |||
| Hydrophobic surface: 549.417 | Hydrophilic surface: 132.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.