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| SMILES: | O=C(Nc1cc(NC(=O)C)ccc1)C1N(CCC1)C(=O)Nc1cc(ccc1)C |
| InChI: | InChI=1/C21H24N4O3/c1-14-6-3-7-16(12-14)24-21(28)25-11-5-10-19(25)20(27)23-18-9-4-8-17(13-18)22-15(2)26/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.448 g/mol | logS: -4.55438 | SlogP: 3.58842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0819959 | Sterimol/B1: 2.27023 | Sterimol/B2: 2.43817 | Sterimol/B3: 6.13788 | |||
| Sterimol/B4: 10.9615 | Sterimol/L: 17.9865 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.362 | Positive charged surface: 443.799 | Negative charged surface: 238.563 | Volume: 368.75 | |||
| Hydrophobic surface: 577.792 | Hydrophilic surface: 104.57 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.