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| SMILES: | [NH3+]CCCCc1c2c([nH]c1-c1cc3c(nc1)cccc3)c(ccc2)CCCC |
| InChI: | InChI=1/C25H29N3/c1-2-3-9-18-11-8-13-22-21(12-6-7-15-26)25(28-24(18)22)20-16-19-10-4-5-14-23(19)27-17-20/h4-5,8,10-11,13-14,16-17,28H,2-3,6-7,9,12,15,26H2,1H3/p+1 |
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Potential Energy Epot(MMFF94)=56.1847 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.536 g/mol | logS: -6.47017 | SlogP: 5.29024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0758621 | Sterimol/B1: 3.1637 | Sterimol/B2: 4.7648 | Sterimol/B3: 7.35077 | |||
| Sterimol/B4: 7.50375 | Sterimol/L: 17.681 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.968 | Positive charged surface: 513.985 | Negative charged surface: 195.393 | Volume: 404.5 | |||
| Hydrophobic surface: 581.96 | Hydrophilic surface: 137.008 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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