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| SMILES: | O(C(=O)CNC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c(N2CCCCC2)cc1)CC |
| InChI: | InChI=1/C25H32N4O4/c1-3-33-23(30)17-26-25(32)28-20-12-13-22(29-14-8-5-9-15-29)21(16-20)24(31)27-18(2)19-10-6-4-7-11-19/h4,6-7,10-13,16,18H,3,5,8-9,14-15,17H2,1-2H3,(H,27,31)(H2,26,28,32)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=126.566 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.555 g/mol | logS: -5.08637 | SlogP: 3.948 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0520861 | Sterimol/B1: 3.26102 | Sterimol/B2: 4.28917 | Sterimol/B3: 4.83115 | |||
| Sterimol/B4: 9.4192 | Sterimol/L: 21.3175 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.713 | Positive charged surface: 558.667 | Negative charged surface: 237.046 | Volume: 445.375 | |||
| Hydrophobic surface: 621.153 | Hydrophilic surface: 174.56 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: no related molecules available.