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| SMILES: | O=C(N1CCC(NC(=O)C2CC[NH2+]CC2)CC1C(=O)NC(CC(C)C)C(=O)N)c1n(c cc1)C |
| InChI: | InChI=1/C24H38N6O4/c1-15(2)13-18(21(25)31)28-23(33)20-14-17(27-22(32)16-6-9-26-10-7-16)8-12-30(20)24(34)19-5-4-11-29(19)3/h4-5,11,15-18,20,26H,6-10,12-14H2,1-3H3,(H2,25,31)(H,27,32)(H,28,33)/p+1/t17-,18+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.3438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.614 g/mol | logS: -2.70208 | SlogP: -0.5367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0579307 | Sterimol/B1: 2.54368 | Sterimol/B2: 3.46441 | Sterimol/B3: 4.83658 | |||
| Sterimol/B4: 10.9761 | Sterimol/L: 18.0878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.747 | Positive charged surface: 564.088 | Negative charged surface: 197.66 | Volume: 470.875 | |||
| Hydrophobic surface: 507.793 | Hydrophilic surface: 253.954 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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