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| SMILES: | O=C(Nc1c2CCCCc2nc2c1cccc2)CN1CC[NH+](CC1)C |
| InChI: | InChI=1/C20H26N4O/c1-23-10-12-24(13-11-23)14-19(25)22-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2,4,6,8H,3,5,7,9-14H2,1H3,(H,21,22,25)/p+1 |
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Potential Energy Epot(MMFF94)=111.164 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.463 g/mol | logS: -3.18455 | SlogP: 0.88234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0733475 | Sterimol/B1: 2.40999 | Sterimol/B2: 4.82262 | Sterimol/B3: 5.06754 | |||
| Sterimol/B4: 7.40552 | Sterimol/L: 15.9447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.149 | Positive charged surface: 477.739 | Negative charged surface: 126.296 | Volume: 350.125 | |||
| Hydrophobic surface: 515.082 | Hydrophilic surface: 93.067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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