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| SMILES: | O(CCn1cc(NC(=O)NCCCn2ccnc2)c2c1cccc2)C |
| InChI: | InChI=1/C18H23N5O2/c1-25-12-11-23-13-16(15-5-2-3-6-17(15)23)21-18(24)20-7-4-9-22-10-8-19-14-22/h2-3,5-6,8,10,13-14H,4,7,9,11-12H2,1H3,(H2,20,21,24) |
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Potential Energy Epot(MMFF94)=31.9977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.415 g/mol | logS: -2.24908 | SlogP: 3.2288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0277951 | Sterimol/B1: 2.24065 | Sterimol/B2: 2.97185 | Sterimol/B3: 4.01929 | |||
| Sterimol/B4: 9.95724 | Sterimol/L: 19.7225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.037 | Positive charged surface: 495.466 | Negative charged surface: 152.193 | Volume: 338.75 | |||
| Hydrophobic surface: 532.82 | Hydrophilic surface: 120.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.