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| SMILES: | O=C1c2c(ccc(C(=O)NC3CCCC(C)C3C)c2NCCO)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C25H28N2O4/c1-14-6-5-9-20(15(14)2)27-25(31)19-11-10-18-21(22(19)26-12-13-28)24(30)17-8-4-3-7-16(17)23(18)29/h3-4,7-8,10-11,14-15,20,26,28H,5-6,9,12-13H2,1-2H3,(H,27,31)/t14-,15-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=174.666 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.509 g/mol | logS: -5.81318 | SlogP: 3.4207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573176 | Sterimol/B1: 3.14707 | Sterimol/B2: 5.34323 | Sterimol/B3: 5.66787 | |||
| Sterimol/B4: 6.06002 | Sterimol/L: 19.0717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.438 | Positive charged surface: 465.264 | Negative charged surface: 210.174 | Volume: 406.375 | |||
| Hydrophobic surface: 513.501 | Hydrophilic surface: 161.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.