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| SMILES: | O=C(NCC[NH+](CCNC(=O)c1[nH]nc-2c1Cc1c-2cccc1)C)c1[nH]nc-2c1C c1c-2cccc1 |
| InChI: | InChI=1/C27H27N7O2/c1-34(12-10-28-26(35)24-20-14-16-6-2-4-8-18(16)22(20)30-32-24)13-11-29-27(36)25-21-15-17-7-3-5-9-19(17)23(21)31-33-25/h2-9H,10-15H2,1H3,(H,28,35)(H,29,36)(H,30,32)(H,31,33)/p+1 |
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Potential Energy Epot(MMFF94)=105.394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.568 g/mol | logS: -5.62812 | SlogP: 0.94964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0321725 | Sterimol/B1: 1.99884 | Sterimol/B2: 3.08123 | Sterimol/B3: 5.93736 | |||
| Sterimol/B4: 8.5636 | Sterimol/L: 24.8842 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.129 | Positive charged surface: 559.618 | Negative charged surface: 266.511 | Volume: 467.125 | |||
| Hydrophobic surface: 573.332 | Hydrophilic surface: 252.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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