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| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C(NC)C2)cccc6)c1c 3cccc1 |
| InChI: | InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=162.312 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.541 g/mol | logS: -6.53016 | SlogP: 5.0274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15772 | Sterimol/B1: 2.20225 | Sterimol/B2: 4.66322 | Sterimol/B3: 6.89216 | |||
| Sterimol/B4: 7.33949 | Sterimol/L: 14.5894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.566 | Positive charged surface: 430.59 | Negative charged surface: 194.295 | Volume: 433.625 | |||
| Hydrophobic surface: 524.534 | Hydrophilic surface: 113.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.