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| SMILES: | O=C(N1CCCc2c1cccc2)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C |
| InChI: | InChI=1/C24H28N4O/c1-17-8-9-20-21(15-17)26-24(25-20)19-10-13-27(14-11-19)16-23(29)28-12-4-6-18-5-2-3-7-22(18)28/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3,(H,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=67.3283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.523 g/mol | logS: -4.72187 | SlogP: 2.61299 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0271157 | Sterimol/B1: 2.74852 | Sterimol/B2: 3.91112 | Sterimol/B3: 4.85338 | |||
| Sterimol/B4: 5.33849 | Sterimol/L: 21.6122 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.348 | Positive charged surface: 486.709 | Negative charged surface: 211.639 | Volume: 400.375 | |||
| Hydrophobic surface: 619.76 | Hydrophilic surface: 78.588 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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