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| SMILES: | O=C1Nc2cc(ccc2NC1C(C)C)C(=O)NCC(C[NH+](CC)CC)C |
| InChI: | InChI=1/C20H32N4O2/c1-6-24(7-2)12-14(5)11-21-19(25)15-8-9-16-17(10-15)23-20(26)18(22-16)13(3)4/h8-10,13-14,18,22H,6-7,11-12H2,1-5H3,(H,21,25)(H,23,26)/p+1/t14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=71.4902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.51 g/mol | logS: -3.34061 | SlogP: 1.3658 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0342144 | Sterimol/B1: 2.49537 | Sterimol/B2: 3.19401 | Sterimol/B3: 3.85512 | |||
| Sterimol/B4: 6.33433 | Sterimol/L: 21.5192 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.865 | Positive charged surface: 491.621 | Negative charged surface: 184.245 | Volume: 384.625 | |||
| Hydrophobic surface: 451.685 | Hydrophilic surface: 224.18 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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