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| SMILES: | O=C(N1CC(N(CC1)C(=O)NC(C)C)C)C([NH3+])Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C20H29N5O2/c1-13(2)23-20(27)25-9-8-24(12-14(25)3)19(26)17(21)10-15-11-22-18-7-5-4-6-16(15)18/h4-7,11,13-14,17,22H,8-10,12,21H2,1-3H3,(H,23,27)/p+1/t14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.3567 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.493 g/mol | logS: -2.48163 | SlogP: 0.97157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0644794 | Sterimol/B1: 2.25395 | Sterimol/B2: 2.64136 | Sterimol/B3: 5.71948 | |||
| Sterimol/B4: 7.25428 | Sterimol/L: 19.5176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.122 | Positive charged surface: 471.511 | Negative charged surface: 194.786 | Volume: 380 | |||
| Hydrophobic surface: 460.9 | Hydrophilic surface: 208.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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