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| SMILES: | O=C(NCc1cccnc1)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N1CCC(CC1)C |
| InChI: | InChI=1/C30H36N4O2/c1-3-4-6-23-8-10-25(11-9-23)29(35)33-26-12-13-28(34-17-14-22(2)15-18-34)27(19-26)30(36)32-21-24-7-5-16-31-20-24/h5,7-13,16,19-20,22H,3-4,6,14-15,17-18,21H2,1-2H3,(H,32,36)(H,33,35) |
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Potential Energy Epot(MMFF94)=158.185 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.644 g/mol | logS: -7.22712 | SlogP: 6.10917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0399578 | Sterimol/B1: 2.40093 | Sterimol/B2: 4.97271 | Sterimol/B3: 5.24007 | |||
| Sterimol/B4: 8.84635 | Sterimol/L: 23.5251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 864.729 | Positive charged surface: 619.443 | Negative charged surface: 245.286 | Volume: 495 | |||
| Hydrophobic surface: 735.446 | Hydrophilic surface: 129.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.