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| SMILES: | O=C1Nc2c(cc(cc2)-c2cc(ccc2)C[NH3+])C(=O)N2C1C(NC(=O)c1nccnc1 )CC2 |
| InChI: | InChI=1/C24H22N6O3/c25-12-14-2-1-3-15(10-14)16-4-5-18-17(11-16)24(33)30-9-6-19(21(30)23(32)28-18)29-22(31)20-13-26-7-8-27-20/h1-5,7-8,10-11,13,19,21H,6,9,12,25H2,(H,28,32)(H,29,31)/p+1/t19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=125.232 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.487 g/mol | logS: -3.77058 | SlogP: 1.1171 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0787336 | Sterimol/B1: 3.3475 | Sterimol/B2: 4.08221 | Sterimol/B3: 5.93072 | |||
| Sterimol/B4: 7.74558 | Sterimol/L: 19.0405 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.466 | Positive charged surface: 529.93 | Negative charged surface: 206.755 | Volume: 410.25 | |||
| Hydrophobic surface: 489.55 | Hydrophilic surface: 249.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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