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| SMILES: | O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NC(=O)COC)C1 |
| InChI: | InChI=1/C20H27N5O4/c1-24(8-14-6-4-3-5-7-14)9-15-10-25(23-22-15)17-12-29-19-16(11-28-20(17)19)21-18(26)13-27-2/h3-7,10,16-17,19-20H,8-9,11-13H2,1-2H3,(H,21,26)/t16-,17-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=117.903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.467 g/mol | logS: -1.92563 | SlogP: 1.0083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0510252 | Sterimol/B1: 3.41551 | Sterimol/B2: 3.41603 | Sterimol/B3: 5.19351 | |||
| Sterimol/B4: 6.2591 | Sterimol/L: 22.5723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.608 | Positive charged surface: 525.812 | Negative charged surface: 190.796 | Volume: 381.875 | |||
| Hydrophobic surface: 567.05 | Hydrophilic surface: 149.558 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
