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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])C)C)Cc3ccccc3)c2)C( =CC1=O)C |
| InChI: | InChI=1/C25H28N4O5/c1-14-11-22(30)34-21-13-18(9-10-19(14)21)28-25(33)20(12-17-7-5-4-6-8-17)29-24(32)16(3)27-23(31)15(2)26/h4-11,13,15-16,20H,12,26H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/p+1/t15-,16-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.117 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.53 g/mol | logS: -5.79939 | SlogP: 0.80997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364141 | Sterimol/B1: 2.61749 | Sterimol/B2: 4.79731 | Sterimol/B3: 5.68835 | |||
| Sterimol/B4: 5.72556 | Sterimol/L: 21.7755 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.326 | Positive charged surface: 482.318 | Negative charged surface: 275.008 | Volume: 449.625 | |||
| Hydrophobic surface: 503.32 | Hydrophilic surface: 254.006 | |||||
| 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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