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| SMILES: | O1C2C(OCC2NC(=O)Nc2ccc(Oc3ccccc3)cc2)C(Nc2nc(ccn2)C(C)(C)C)C 1 |
| InChI: | InChI=1/C27H31N5O4/c1-27(2,3)22-13-14-28-25(32-22)30-20-15-34-24-21(16-35-23(20)24)31-26(33)29-17-9-11-19(12-10-17)36-18-7-5-4-6-8-18/h4-14,20-21,23-24H,15-16H2,1-3H3,(H,28,30,32)(H2,29,31,33)/t20-,21-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.576 g/mol | logS: -5.80796 | SlogP: 4.3348 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0220405 | Sterimol/B1: 2.75824 | Sterimol/B2: 2.88135 | Sterimol/B3: 4.66523 | |||
| Sterimol/B4: 6.21745 | Sterimol/L: 26.191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 836.035 | Positive charged surface: 589.136 | Negative charged surface: 246.899 | Volume: 469 | |||
| Hydrophobic surface: 664.25 | Hydrophilic surface: 171.785 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.