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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C24H27N5O3/c25-23(26)27-14-6-11-21(29-24(31)32-16-17-7-2-1-3-8-17)22(30)28-20-13-12-18-9-4-5-10-19(18)15-20/h1-5,7-10,12-13,15,21H,6,11,14,16H2,(H,28,30)(H,29,31)(H4,25,26,27)/p+1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=-19.8904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.52 g/mol | logS: -6.18183 | SlogP: 1.7833 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.063633 | Sterimol/B1: 2.92788 | Sterimol/B2: 3.36729 | Sterimol/B3: 4.22195 | |||
| Sterimol/B4: 13.6595 | Sterimol/L: 18.9435 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.271 | Positive charged surface: 514.351 | Negative charged surface: 276.359 | Volume: 429.25 | |||
| Hydrophobic surface: 566.822 | Hydrophilic surface: 235.449 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 1 | ||||||
| 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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