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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NCc1cccnc1)C1CCC(CC1)C |
| InChI: | InChI=1/C25H30N4O2/c1-17-8-10-19(11-9-17)24(30)29-23(25(31)28-15-18-5-4-12-26-14-18)13-20-16-27-22-7-3-2-6-21(20)22/h2-7,12,14,16-17,19,23,27H,8-11,13,15H2,1H3,(H,28,31)(H,29,30)/t17-,19+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.0458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.541 g/mol | logS: -4.93445 | SlogP: 3.99927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117292 | Sterimol/B1: 2.51241 | Sterimol/B2: 2.5568 | Sterimol/B3: 5.64628 | |||
| Sterimol/B4: 9.55928 | Sterimol/L: 16.7419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.398 | Positive charged surface: 494.366 | Negative charged surface: 192.216 | Volume: 416.5 | |||
| Hydrophobic surface: 557.623 | Hydrophilic surface: 131.775 | |||||
| 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.