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| SMILES: | O=C(NCCc1ccccc1)C1N(CCC1)C(=O)Nc1ccc(cc1)C |
| InChI: | InChI=1/C21H25N3O2/c1-16-9-11-18(12-10-16)23-21(26)24-15-5-8-19(24)20(25)22-14-13-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.3017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.45 g/mol | logS: -4.35044 | SlogP: 3.35019 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0501499 | Sterimol/B1: 2.23049 | Sterimol/B2: 3.28398 | Sterimol/B3: 3.63864 | |||
| Sterimol/B4: 10.9695 | Sterimol/L: 17.3002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.335 | Positive charged surface: 443.026 | Negative charged surface: 224.309 | Volume: 357.125 | |||
| Hydrophobic surface: 610.105 | Hydrophilic surface: 57.23 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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.