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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C1N(CCC1)C(=O) C(NC(=O)C(NC(=O)CCC(=O)[O-])C)C |
| InChI: | InChI=1/C30H36N6O9/c1-18(31-25(37)14-15-26(38)39)27(40)32-19(2)30(43)35-16-6-9-24(35)29(42)34-23(17-20-7-4-3-5-8-20)28(41)33-21-10-12-22(13-11-21)36(44)45/h3-5,7-8,10-13,18-19,23-24H,6,9,14-17H2,1-2H3,(H,31,37)(H,32,40)(H,33,41)(H,34,42)(H,38,39)/p-1/t18-,19+,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=121.465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 623.643 g/mol | logS: -6.01779 | SlogP: -0.20873 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148517 | Sterimol/B1: 2.78158 | Sterimol/B2: 6.03524 | Sterimol/B3: 8.81279 | |||
| Sterimol/B4: 9.15171 | Sterimol/L: 24.4602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 982.146 | Positive charged surface: 552.964 | Negative charged surface: 429.182 | Volume: 571.25 | |||
| Hydrophobic surface: 617.278 | Hydrophilic surface: 364.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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