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| SMILES: | O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C1CCCC1 |
| InChI: | InChI=1/C21H23N3O/c25-21(16-10-4-5-11-16)24-19(14-15-8-2-1-3-9-15)20-22-17-12-6-7-13-18(17)23-20/h1-3,6-9,12-13,16,19H,4-5,10-11,14H2,(H,22,23)(H,24,25)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.9524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.435 g/mol | logS: -4.9512 | SlogP: 4.24857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0583162 | Sterimol/B1: 3.0255 | Sterimol/B2: 3.04683 | Sterimol/B3: 3.98326 | |||
| Sterimol/B4: 8.4199 | Sterimol/L: 16.0248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.162 | Positive charged surface: 376.344 | Negative charged surface: 206.818 | Volume: 336.25 | |||
| Hydrophobic surface: 530.773 | Hydrophilic surface: 52.389 | |||||
| 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.