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| SMILES: | O=C(NC1CCCc2c1cccc2)C1CCN(CC1)c1ncccn1 |
| InChI: | InChI=1/C20H24N4O/c25-19(23-18-8-3-6-15-5-1-2-7-17(15)18)16-9-13-24(14-10-16)20-21-11-4-12-22-20/h1-2,4-5,7,11-12,16,18H,3,6,8-10,13-14H2,(H,23,25)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.3951 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.439 g/mol | logS: -3.96708 | SlogP: 2.98227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332488 | Sterimol/B1: 2.32178 | Sterimol/B2: 2.57577 | Sterimol/B3: 4.21267 | |||
| Sterimol/B4: 7.23517 | Sterimol/L: 18.3108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.646 | Positive charged surface: 449.34 | Negative charged surface: 152.306 | Volume: 334.75 | |||
| Hydrophobic surface: 541.251 | Hydrophilic surface: 60.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.