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| SMILES: | O1C2C(OCC2[NH2+]CC2CCCCC2)C(n2nnc(c2)C[NH+](Cc2ccccc2)C)C1 |
| InChI: | InChI=1/C24H35N5O2/c1-28(13-19-10-6-3-7-11-19)14-20-15-29(27-26-20)22-17-31-23-21(16-30-24(22)23)25-12-18-8-4-2-5-9-18/h3,6-7,10-11,15,18,21-25H,2,4-5,8-9,12-14,16-17H2,1H3/p+2/t21-,22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.7492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.593 g/mol | logS: -3.50295 | SlogP: 0.9723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452099 | Sterimol/B1: 2.74398 | Sterimol/B2: 4.29655 | Sterimol/B3: 5.83745 | |||
| Sterimol/B4: 6.54998 | Sterimol/L: 23.3728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.338 | Positive charged surface: 592.741 | Negative charged surface: 177.597 | Volume: 440.125 | |||
| Hydrophobic surface: 652.689 | Hydrophilic surface: 117.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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