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| SMILES: | O=C(Nc1ccc(cc1)C=1NCC(CN=1)C)c1ccc(nc1)C(=O)Nc1ccc(cc1)C=1NC C(CN=1)C |
| InChI: | InChI=1/C29H31N7O2/c1-18-13-31-26(32-14-18)20-3-8-23(9-4-20)35-28(37)22-7-12-25(30-17-22)29(38)36-24-10-5-21(6-11-24)27-33-15-19(2)16-34-27/h3-12,17-19H,13-16H2,1-2H3,(H,31,32)(H,33,34)(H,35,37)(H,36,38) |
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Potential Energy Epot(MMFF94)=129.965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.614 g/mol | logS: -5.8062 | SlogP: 3.558 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00509298 | Sterimol/B1: 3.03822 | Sterimol/B2: 3.08516 | Sterimol/B3: 3.67859 | |||
| Sterimol/B4: 4.62422 | Sterimol/L: 30.69 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 870.976 | Positive charged surface: 611.843 | Negative charged surface: 259.133 | Volume: 494.875 | |||
| Hydrophobic surface: 657.253 | Hydrophilic surface: 213.723 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.