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| SMILES: | O=C(NCC1(N2CCCCC2)CCCCC1)C(NC(=O)N)Cc1ccccc1 |
| InChI: | InChI=1/C22H34N4O2/c23-21(28)25-19(16-18-10-4-1-5-11-18)20(27)24-17-22(12-6-2-7-13-22)26-14-8-3-9-15-26/h1,4-5,10-11,19H,2-3,6-9,12-17H2,(H,24,27)(H3,23,25,28)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.4187 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.54 g/mol | logS: -3.83544 | SlogP: 2.57097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.191028 | Sterimol/B1: 2.7164 | Sterimol/B2: 4.31988 | Sterimol/B3: 6.85445 | |||
| Sterimol/B4: 7.12845 | Sterimol/L: 15.1461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.927 | Positive charged surface: 473.883 | Negative charged surface: 185.043 | Volume: 393.875 | |||
| Hydrophobic surface: 533.765 | Hydrophilic surface: 125.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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