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| SMILES: | O=C(N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)NC(Cc1ccccc1)C(=O)N)c1n(cc c1)C |
| InChI: | InChI=1/C26H30N6O4/c1-30-12-6-10-20(30)24(34)28-18-15-22(32(16-18)26(36)21-11-7-13-31(21)2)25(35)29-19(23(27)33)14-17-8-4-3-5-9-17/h3-13,18-19,22H,14-16H2,1-2H3,(H2,27,33)(H,28,34)(H,29,35)/t18-,19+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.03 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.564 g/mol | logS: -2.9769 | SlogP: 1.30787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0732282 | Sterimol/B1: 2.85485 | Sterimol/B2: 4.50125 | Sterimol/B3: 6.1664 | |||
| Sterimol/B4: 9.79384 | Sterimol/L: 17.4925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 798.355 | Positive charged surface: 516.969 | Negative charged surface: 281.385 | Volume: 468.5 | |||
| Hydrophobic surface: 586.798 | Hydrophilic surface: 211.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.