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| SMILES: | o1c2c(nc1NC=1NCN(CN=1)C1CCCC(C)C1C)cccc2 |
| InChI: | InChI=1/C18H25N5O/c1-12-6-5-8-15(13(12)2)23-10-19-17(20-11-23)22-18-21-14-7-3-4-9-16(14)24-18/h3-4,7,9,12-13,15H,5-6,8,10-11H2,1-2H3,(H2,19,20,21,22)/t12-,13-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=7.35513 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.432 g/mol | logS: -4.40057 | SlogP: 3.2406 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0355801 | Sterimol/B1: 3.28493 | Sterimol/B2: 3.628 | Sterimol/B3: 3.78406 | |||
| Sterimol/B4: 5.56965 | Sterimol/L: 18.7831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.318 | Positive charged surface: 425.794 | Negative charged surface: 155.524 | Volume: 323.625 | |||
| Hydrophobic surface: 421.969 | Hydrophilic surface: 159.349 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.