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| SMILES: | O=C1Nc2c(cc(cc2)CC)C12N1C(C3C2C(=O)N(C3=O)c2ccccc2)CCC1 |
| InChI: | InChI=1/C24H23N3O3/c1-2-14-10-11-17-16(13-14)24(23(30)25-17)20-19(18-9-6-12-26(18)24)21(28)27(22(20)29)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18-20H,2,6,9,12H2,1H3,(H,25,30)/t18-,19+,20-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=156.95 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.466 g/mol | logS: -5.23717 | SlogP: 2.99167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11168 | Sterimol/B1: 3.34387 | Sterimol/B2: 4.10405 | Sterimol/B3: 4.62309 | |||
| Sterimol/B4: 6.43674 | Sterimol/L: 17.3508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.776 | Positive charged surface: 373.795 | Negative charged surface: 227.981 | Volume: 371.5 | |||
| Hydrophobic surface: 479.815 | Hydrophilic surface: 121.961 | |||||
| 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.