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| SMILES: | O1C2C(OCC2NC(=O)Nc2ccc(Oc3ccccc3)cc2)C(Nc2nc(ccn2)C2CCCC2)C1 |
| InChI: | InChI=1/C28H31N5O4/c34-28(30-19-10-12-21(13-11-19)37-20-8-2-1-3-9-20)33-24-17-36-25-23(16-35-26(24)25)32-27-29-15-14-22(31-27)18-6-4-5-7-18/h1-3,8-15,18,23-26H,4-7,16-17H2,(H,29,31,32)(H2,30,33,34)/t23-,24-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=119.571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.587 g/mol | logS: -6.53459 | SlogP: 4.6949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0205398 | Sterimol/B1: 2.66141 | Sterimol/B2: 3.25122 | Sterimol/B3: 5.61577 | |||
| Sterimol/B4: 5.63169 | Sterimol/L: 28.4615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 858.762 | Positive charged surface: 615.447 | Negative charged surface: 243.315 | Volume: 475.375 | |||
| Hydrophobic surface: 728.82 | Hydrophilic surface: 129.942 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.