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| SMILES: | O=C(NC(C(C)C)C(=O)NC1CC[NH+](CC1)Cc1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C24H37N3O2/c1-18(2)22(26-23(28)20-11-7-4-8-12-20)24(29)25-21-13-15-27(16-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3,(H,25,29)(H,26,28)/p+1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.5424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.587 g/mol | logS: -4.71473 | SlogP: 2.3376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0532589 | Sterimol/B1: 2.63038 | Sterimol/B2: 2.65108 | Sterimol/B3: 5.08792 | |||
| Sterimol/B4: 8.37992 | Sterimol/L: 19.8393 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.859 | Positive charged surface: 552.908 | Negative charged surface: 190.951 | Volume: 427.5 | |||
| Hydrophobic surface: 630.901 | Hydrophilic surface: 112.958 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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