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| SMILES: | O=C(Nc1cc(n(c1)C)C(=O)NCCC[NH+](C)C)c1n(cc(NC(=O)c2n(cc(NC(= O)c3nccn3C)c2)C)c1)C |
| InChI: | InChI=1/C28H36N10O4/c1-34(2)10-7-8-30-25(39)21-12-18(15-36(21)4)31-26(40)22-13-19(16-37(22)5)32-27(41)23-14-20(17-38(23)6)33-28(42)24-29-9-11-35(24)3/h9,11-17H,7-8,10H2,1-6H3,(H,30,39)(H,31,40)(H,32,41)(H,33,42)/p+1 |
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Potential Energy Epot(MMFF94)=4.84398 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 577.67 g/mol | logS: -1.31675 | SlogP: 1.8937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00776722 | Sterimol/B1: 2.23484 | Sterimol/B2: 3.54644 | Sterimol/B3: 3.67672 | |||
| Sterimol/B4: 9.93878 | Sterimol/L: 29.9864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 997.571 | Positive charged surface: 777.211 | Negative charged surface: 220.36 | Volume: 559.625 | |||
| Hydrophobic surface: 681.261 | Hydrophilic surface: 316.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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