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| SMILES: | O=C(Nc1ccc(cc1)C(NCCCCCC)=N)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(NCCC CCC)=N |
| InChI: | InChI=1/C34H44N6O2/c1-3-5-7-9-23-37-31(35)25-15-19-29(20-16-25)39-33(41)27-11-13-28(14-12-27)34(42)40-30-21-17-26(18-22-30)32(36)38-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3,(H2,35,37)(H2,36,38)(H,39,41)(H,40,42) |
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Potential Energy Epot(MMFF94)=120.443 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 568.766 g/mol | logS: -10.1679 | SlogP: 7.18174 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00327773 | Sterimol/B1: 2.38859 | Sterimol/B2: 3.24246 | Sterimol/B3: 3.42164 | |||
| Sterimol/B4: 6.99408 | Sterimol/L: 38.6552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1068.68 | Positive charged surface: 718.354 | Negative charged surface: 350.327 | Volume: 588.125 | |||
| Hydrophobic surface: 827.663 | Hydrophilic surface: 241.017 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.