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| SMILES: | S=C(NCC(C)C)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C |
| InChI: | InChI=1/C18H26N4S/c1-12(2)10-19-18(23)22-8-4-5-14(11-22)17-20-15-7-6-13(3)9-16(15)21-17/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.4162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.5 g/mol | logS: -4.66442 | SlogP: 3.58122 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0709063 | Sterimol/B1: 2.80003 | Sterimol/B2: 3.40312 | Sterimol/B3: 4.97104 | |||
| Sterimol/B4: 8.33091 | Sterimol/L: 17.1414 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.931 | Positive charged surface: 410.831 | Negative charged surface: 215.1 | Volume: 334.75 | |||
| Hydrophobic surface: 483.773 | Hydrophilic surface: 142.158 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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