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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CC[NH2+]C1)C(=O)NC(C)C |
| InChI: | InChI=1/C20H28N6O3/c1-12(2)24-20(29)26-8-7-22-11-17(26)19(28)25-16(18(21)27)9-13-10-23-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,22-23H,7-9,11H2,1-2H3,(H2,21,27)(H,24,29)(H,25,28)/p+1/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.5716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.491 g/mol | logS: -2.61455 | SlogP: -0.95393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.41757 | Sterimol/B1: 3.36681 | Sterimol/B2: 4.22754 | Sterimol/B3: 7.13158 | |||
| Sterimol/B4: 7.42515 | Sterimol/L: 14.0396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.191 | Positive charged surface: 448.661 | Negative charged surface: 188.542 | Volume: 389.5 | |||
| Hydrophobic surface: 393.856 | Hydrophilic surface: 246.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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