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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])Cc1ccccc1)CCCNC(=[NH2 +])N |
| InChI: | InChI=1/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/p+2/t21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=18.005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.571 g/mol | logS: -5.83345 | SlogP: -0.44013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0719448 | Sterimol/B1: 2.61634 | Sterimol/B2: 2.73364 | Sterimol/B3: 5.26251 | |||
| Sterimol/B4: 13.1025 | Sterimol/L: 20.838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.308 | Positive charged surface: 539.242 | Negative charged surface: 263.172 | Volume: 452.625 | |||
| Hydrophobic surface: 542.48 | Hydrophilic surface: 269.828 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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