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| SMILES: | O(Cc1cccnc1)c1cc(c2c(C(O)C(CC2)C(C(=O)N2CC[NH+](CC2)C)C)c1C) C |
| InChI: | InChI=1/C26H35N3O3/c1-17-14-23(32-16-20-6-5-9-27-15-20)19(3)24-21(17)7-8-22(25(24)30)18(2)26(31)29-12-10-28(4)11-13-29/h5-6,9,14-15,18,22,25,30H,7-8,10-13,16H2,1-4H3/p+1/t18-,22-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=108.979 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.592 g/mol | logS: -3.29846 | SlogP: 2.22811 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0359425 | Sterimol/B1: 2.05983 | Sterimol/B2: 3.11948 | Sterimol/B3: 3.76409 | |||
| Sterimol/B4: 10.614 | Sterimol/L: 20.7128 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.586 | Positive charged surface: 585.793 | Negative charged surface: 172.793 | Volume: 455 | |||
| Hydrophobic surface: 629.533 | Hydrophilic surface: 129.053 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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