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| SMILES: | O=C(NC1CCCCC1)C(N(CC)c1cc(ccc1)C)c1ccccc1 |
| InChI: | InChI=1/C23H30N2O/c1-3-25(21-16-10-11-18(2)17-21)22(19-12-6-4-7-13-19)23(26)24-20-14-8-5-9-15-20/h4,6-7,10-13,16-17,20,22H,3,5,8-9,14-15H2,1-2H3,(H,24,26)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.506 g/mol | logS: -5.52503 | SlogP: 5.10702 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109222 | Sterimol/B1: 2.20118 | Sterimol/B2: 2.88595 | Sterimol/B3: 5.6925 | |||
| Sterimol/B4: 8.28524 | Sterimol/L: 17.0953 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.435 | Positive charged surface: 443.61 | Negative charged surface: 193.825 | Volume: 375.375 | |||
| Hydrophobic surface: 592.394 | Hydrophilic surface: 45.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.