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| SMILES: | O=C1N(CC(=O)NCCCn2ccnc2)C(=O)NC12CC(CC(C2)C)(C)C |
| InChI: | InChI=1/C19H29N5O3/c1-14-9-18(2,3)12-19(10-14)16(26)24(17(27)22-19)11-15(25)21-5-4-7-23-8-6-20-13-23/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,21,25)(H,22,27)/t14-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=61.8346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.473 g/mol | logS: -3.7182 | SlogP: 1.7926 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0427775 | Sterimol/B1: 2.0271 | Sterimol/B2: 3.80971 | Sterimol/B3: 4.02785 | |||
| Sterimol/B4: 7.09107 | Sterimol/L: 20.7116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.081 | Positive charged surface: 479.196 | Negative charged surface: 179.885 | Volume: 364.375 | |||
| Hydrophobic surface: 447.51 | Hydrophilic surface: 211.571 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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