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| SMILES: | O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCCN(Cc2ccccc2)C)ccc1 |
| InChI: | InChI=1/C27H30N4O4/c1-30(19-20-10-4-3-5-11-20)17-9-16-28-25(32)27(34)23-14-6-7-15-24(23)29-26(33)31(27)21-12-8-13-22(18-21)35-2/h3-8,10-15,18,34H,9,16-17,19H2,1-2H3,(H,28,32)(H,29,33)/t27-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.561 g/mol | logS: -5.21239 | SlogP: 4.1086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0904013 | Sterimol/B1: 3.78001 | Sterimol/B2: 4.92442 | Sterimol/B3: 6.10025 | |||
| Sterimol/B4: 9.311 | Sterimol/L: 18.3274 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.782 | Positive charged surface: 524.082 | Negative charged surface: 260.7 | Volume: 459 | |||
| Hydrophobic surface: 659.257 | Hydrophilic surface: 125.525 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
