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| SMILES: | O=C(NC(C)C)C1CC2C([NH+](C1)C)Cc1c3c2cccc3n(c1)CN(C)C |
| InChI: | InChI=1/C22H32N4O/c1-14(2)23-22(27)16-9-18-17-7-6-8-19-21(17)15(10-20(18)25(5)11-16)12-26(19)13-24(3)4/h6-8,12,14,16,18,20H,9-11,13H2,1-5H3,(H,23,27)/p+1/t16-,18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.0392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.533 g/mol | logS: -2.07322 | SlogP: 1.49427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103776 | Sterimol/B1: 2.82574 | Sterimol/B2: 4.14318 | Sterimol/B3: 4.42626 | |||
| Sterimol/B4: 8.29388 | Sterimol/L: 18.3053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.272 | Positive charged surface: 534.18 | Negative charged surface: 127.31 | Volume: 392.25 | |||
| Hydrophobic surface: 538.978 | Hydrophilic surface: 125.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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