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| SMILES: | OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NCCC[NH+]1CCCC1 |
| InChI: | InChI=1/C24H30N4O3/c1-2-18-10-12-19(13-11-18)28-23(30)26-21-9-4-3-8-20(21)24(28,31)22(29)25-14-7-17-27-15-5-6-16-27/h3-4,8-13,31H,2,5-7,14-17H2,1H3,(H,25,29)(H,26,30)/p+1/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.9118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.537 g/mol | logS: -4.91124 | SlogP: 1.94267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0989477 | Sterimol/B1: 2.32102 | Sterimol/B2: 3.80098 | Sterimol/B3: 4.0256 | |||
| Sterimol/B4: 11.4494 | Sterimol/L: 17.401 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.115 | Positive charged surface: 512.878 | Negative charged surface: 209.237 | Volume: 421.5 | |||
| Hydrophobic surface: 564.647 | Hydrophilic surface: 157.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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