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| SMILES: | O=C1NC(=NC2=C1CC(CC2)C(=O)Nc1ccc(cc1)C(=O)NC(CCC(OC)=O)C(OC) =O)N |
| InChI: | InChI=1/C23H27N5O7/c1-34-18(29)10-9-17(22(33)35-2)26-19(30)12-3-6-14(7-4-12)25-20(31)13-5-8-16-15(11-13)21(32)28-23(24)27-16/h3-4,6-7,13,17H,5,8-11H2,1-2H3,(H,25,31)(H,26,30)(H3,24,27,28,32)/t13-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=50.7086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.497 g/mol | logS: -3.83572 | SlogP: 0.3484 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0201436 | Sterimol/B1: 2.47286 | Sterimol/B2: 3.11484 | Sterimol/B3: 3.9443 | |||
| Sterimol/B4: 11.0916 | Sterimol/L: 22.7736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.166 | Positive charged surface: 572.786 | Negative charged surface: 232.38 | Volume: 435.125 | |||
| Hydrophobic surface: 503.432 | Hydrophilic surface: 301.734 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.