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| SMILES: | OC1C(NC(=O)C2CC[NH2+]CC2)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc 2)C(=O)N |
| InChI: | InChI=1/C24H31N5O5/c25-22(32)19(10-15-12-27-17-4-2-1-3-16(15)17)29-24(34)14-9-18(21(31)20(30)11-14)28-23(33)13-5-7-26-8-6-13/h1-4,9,12-13,18-21,26-27,30-31H,5-8,10-11H2,(H2,25,32)(H,28,33)(H,29,34)/p+1/t18-,19-,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.4462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.55 g/mol | logS: -2.52601 | SlogP: -1.80943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173418 | Sterimol/B1: 3.05199 | Sterimol/B2: 4.88136 | Sterimol/B3: 5.48671 | |||
| Sterimol/B4: 10.0128 | Sterimol/L: 16.5229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.003 | Positive charged surface: 540.001 | Negative charged surface: 227.148 | Volume: 446.375 | |||
| Hydrophobic surface: 441.413 | Hydrophilic surface: 328.59 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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