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| SMILES: | O=C(N1CCC(CC1)C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C)C1[NH2+]CCC1 |
| InChI: | InChI=1/C23H34N4O3/c1-15(2)20(22(29)25-18-8-6-16(3)7-9-18)26-21(28)17-10-13-27(14-11-17)23(30)19-5-4-12-24-19/h6-9,15,17,19-20,24H,4-5,10-14H2,1-3H3,(H,25,29)(H,26,28)/p+1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.8868 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.558 g/mol | logS: -3.63458 | SlogP: 1.03872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0475503 | Sterimol/B1: 2.48536 | Sterimol/B2: 3.39506 | Sterimol/B3: 4.75955 | |||
| Sterimol/B4: 7.94306 | Sterimol/L: 22.5266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.951 | Positive charged surface: 538.824 | Negative charged surface: 206.127 | Volume: 425.875 | |||
| Hydrophobic surface: 580.122 | Hydrophilic surface: 164.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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