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| SMILES: | O(C)c1ccc(cc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1cccnc1 |
| InChI: | InChI=1/C24H27N5O5/c1-34-18-8-6-16(7-9-18)24(33)29-13-12-28(23(32)17-4-2-10-25-14-17)15-20(29)22(31)27-19-5-3-11-26-21(19)30/h2,4,6-10,14,19-20H,3,5,11-13,15H2,1H3,(H,26,30)(H,27,31)/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=250.045 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.51 g/mol | logS: -3.0981 | SlogP: 0.4518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0715335 | Sterimol/B1: 2.44076 | Sterimol/B2: 3.55034 | Sterimol/B3: 4.40538 | |||
| Sterimol/B4: 12.386 | Sterimol/L: 17.7693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.533 | Positive charged surface: 518.404 | Negative charged surface: 205.129 | Volume: 422.75 | |||
| Hydrophobic surface: 559.32 | Hydrophilic surface: 164.213 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.