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| SMILES: | O=C1N2C(CC(NC(=O)C3CC[NH2+]CC3)CC2)C(=O)NC1Cc1c2c([nH]c1)ccc c2 |
| InChI: | InChI=1/C23H29N5O3/c29-21(14-5-8-24-9-6-14)26-16-7-10-28-20(12-16)22(30)27-19(23(28)31)11-15-13-25-18-4-2-1-3-17(15)18/h1-4,13-14,16,19-20,24-25H,5-12H2,(H,26,29)(H,27,30)/p+1/t16-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.2324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.525 g/mol | logS: -2.87416 | SlogP: -0.34203 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0311837 | Sterimol/B1: 2.96972 | Sterimol/B2: 3.33563 | Sterimol/B3: 3.94036 | |||
| Sterimol/B4: 5.98338 | Sterimol/L: 22.3179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.926 | Positive charged surface: 509.47 | Negative charged surface: 193.463 | Volume: 409.125 | |||
| Hydrophobic surface: 478.427 | Hydrophilic surface: 228.499 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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