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| SMILES: | O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCC[NH+](CC)CC)c1cccnc1 |
| InChI: | InChI=1/C25H34N4O4/c1-6-29(7-2)13-9-12-27-24(30)22-18-14-20(32-4)21(33-5)15-19(18)25(31)28(3)23(22)17-10-8-11-26-16-17/h8,10-11,14-16,22-23H,6-7,9,12-13H2,1-5H3,(H,27,30)/p+1/t22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.1026 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.579 g/mol | logS: -2.99623 | SlogP: 1.5358 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171657 | Sterimol/B1: 3.56518 | Sterimol/B2: 6.31783 | Sterimol/B3: 7.00326 | |||
| Sterimol/B4: 7.13838 | Sterimol/L: 17.9701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 796.71 | Positive charged surface: 637.989 | Negative charged surface: 158.721 | Volume: 463.5 | |||
| Hydrophobic surface: 649.512 | Hydrophilic surface: 147.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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