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| SMILES: | O=C1N2C=C(C=CC2=Nc2n(Cc3ccccc3)c(cc12)C(=O)NC1CCCCC1)C |
| InChI: | InChI=1/C25H26N4O2/c1-17-12-13-22-27-23-20(25(31)29(22)15-17)14-21(24(30)26-19-10-6-3-7-11-19)28(23)16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16H2,1H3,(H,26,30) |
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Potential Energy Epot(MMFF94)=107.149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.509 g/mol | logS: -5.21622 | SlogP: 4.8247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0579182 | Sterimol/B1: 3.37515 | Sterimol/B2: 3.77444 | Sterimol/B3: 4.09784 | |||
| Sterimol/B4: 7.24492 | Sterimol/L: 19.5091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.364 | Positive charged surface: 405.725 | Negative charged surface: 264.638 | Volume: 401.75 | |||
| Hydrophobic surface: 576.383 | Hydrophilic surface: 93.981 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.