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| SMILES: | O(C)c1ccc(cc1)C(=O)N1CC(N(CC1)C(=O)c1cncnc1)C(=O)NC1CCCNC1=O |
| InChI: | InChI=1/C23H26N6O5/c1-34-17-6-4-15(5-7-17)22(32)28-9-10-29(23(33)16-11-24-14-25-12-16)19(13-28)21(31)27-18-3-2-8-26-20(18)30/h4-7,11-12,14,18-19H,2-3,8-10,13H2,1H3,(H,26,30)(H,27,31)/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=222.226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.498 g/mol | logS: -3.2591 | SlogP: -0.1532 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0557832 | Sterimol/B1: 3.96886 | Sterimol/B2: 4.11976 | Sterimol/B3: 4.52803 | |||
| Sterimol/B4: 8.59291 | Sterimol/L: 20.1476 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.655 | Positive charged surface: 520.442 | Negative charged surface: 190.213 | Volume: 419.625 | |||
| Hydrophobic surface: 501.467 | Hydrophilic surface: 209.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.