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| SMILES: | O=C1Nc2c(cc(cc2C)C)C12N1C(C3C2C(=O)N(C3=O)c2ccc(cc2)C)CCC1 |
| InChI: | InChI=1/C25H25N3O3/c1-13-6-8-16(9-7-13)28-22(29)19-18-5-4-10-27(18)25(20(19)23(28)30)17-12-14(2)11-15(3)21(17)26-24(25)31/h6-9,11-12,18-20H,4-5,10H2,1-3H3,(H,26,31)/t18-,19+,20-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=162.552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.493 g/mol | logS: -5.35634 | SlogP: 3.35456 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0973255 | Sterimol/B1: 3.55172 | Sterimol/B2: 4.08202 | Sterimol/B3: 5.20466 | |||
| Sterimol/B4: 6.22172 | Sterimol/L: 17.5911 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.155 | Positive charged surface: 394.227 | Negative charged surface: 236.928 | Volume: 386.25 | |||
| Hydrophobic surface: 538.171 | Hydrophilic surface: 92.984 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.