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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NNC(=O)C1[NH2+]CCC1 |
| InChI: | InChI=1/C15H20N4O4/c20-13(18-19-14(21)12-7-4-8-16-12)9-17-15(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H,17,22)(H,18,20)(H,19,21)/p+1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.2933 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.357 g/mol | logS: -2.35982 | SlogP: -0.9476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0324362 | Sterimol/B1: 2.24197 | Sterimol/B2: 3.47133 | Sterimol/B3: 4.05355 | |||
| Sterimol/B4: 6.10311 | Sterimol/L: 20.1304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.634 | Positive charged surface: 425.908 | Negative charged surface: 192.726 | Volume: 305.5 | |||
| Hydrophobic surface: 397.432 | Hydrophilic surface: 221.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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