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| SMILES: | O(CC(O)Cn1c2c(nc1NCCCC)N(C)C(=O)NC2=O)c1cc(ccc1)CC |
| InChI: | InChI=1/C21H29N5O4/c1-4-6-10-22-20-23-18-17(19(28)24-21(29)25(18)3)26(20)12-15(27)13-30-16-9-7-8-14(5-2)11-16/h7-9,11,15,27H,4-6,10,12-13H2,1-3H3,(H,22,23)(H,24,28,29)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.7194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.494 g/mol | logS: -4.86804 | SlogP: 2.66337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0683127 | Sterimol/B1: 2.27019 | Sterimol/B2: 4.03365 | Sterimol/B3: 4.38668 | |||
| Sterimol/B4: 12.9317 | Sterimol/L: 18.2845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.282 | Positive charged surface: 541.278 | Negative charged surface: 204.004 | Volume: 401 | |||
| Hydrophobic surface: 521.299 | Hydrophilic surface: 223.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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Ions/Tautomers related molecules: no related molecules available.