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| SMILES: | O(C)c1cc(NC(=O)N2CC(N(CC2)C(=O)c2cncnc2)C(=O)NC2CCCNC2=O)ccc 1 |
| InChI: | InChI=1/C23H27N7O5/c1-35-17-5-2-4-16(10-17)27-23(34)29-8-9-30(22(33)15-11-24-14-25-12-15)19(13-29)21(32)28-18-6-3-7-26-20(18)31/h2,4-5,10-12,14,18-19H,3,6-9,13H2,1H3,(H,26,31)(H,27,34)(H,28,32)/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=171.519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.513 g/mol | logS: -3.15628 | SlogP: 0.2385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0448982 | Sterimol/B1: 2.52163 | Sterimol/B2: 5.26245 | Sterimol/B3: 5.50047 | |||
| Sterimol/B4: 9.08781 | Sterimol/L: 20.2418 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.871 | Positive charged surface: 555.536 | Negative charged surface: 189.335 | Volume: 432.125 | |||
| Hydrophobic surface: 532.8 | Hydrophilic surface: 212.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.