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| SMILES: | OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C24H29N3O3/c1-15-12-13-18(14-17(15)3)27-23(29)26-21-11-7-5-9-19(21)24(27,30)22(28)25-20-10-6-4-8-16(20)2/h5,7,9,11-14,16,20,30H,4,6,8,10H2,1-3H3,(H,25,28)(H,26,29)/t16-,20-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=101.023 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.514 g/mol | logS: -5.9152 | SlogP: 4.50704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.204495 | Sterimol/B1: 3.97911 | Sterimol/B2: 4.45366 | Sterimol/B3: 4.50521 | |||
| Sterimol/B4: 8.27376 | Sterimol/L: 13.8291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.263 | Positive charged surface: 419.176 | Negative charged surface: 220.087 | Volume: 402 | |||
| Hydrophobic surface: 526.928 | Hydrophilic surface: 112.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.