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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C([NH3+])CCCNC(=[NH2+]) N |
| InChI: | InChI=1/C17H24N6O3/c18-12(5-3-7-21-17(19)20)15(24)23-14(16(25)26)8-10-9-22-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,22H,3,5,7-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)/p+1/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=-22.094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.426 g/mol | logS: -2.50533 | SlogP: -4.00083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0899671 | Sterimol/B1: 2.26573 | Sterimol/B2: 3.52556 | Sterimol/B3: 5.81089 | |||
| Sterimol/B4: 8.97715 | Sterimol/L: 16.4525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.39 | Positive charged surface: 436.368 | Negative charged surface: 179.779 | Volume: 346.875 | |||
| Hydrophobic surface: 285.566 | Hydrophilic surface: 333.824 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| 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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