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| SMILES: | OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CCCCN |
| InChI: | InChI=1/C17H24N4O3/c18-8-4-3-7-15(17(23)24)21-16(22)13(19)9-11-10-20-14-6-2-1-5-12(11)14/h1-2,5-6,10,13,15,20H,3-4,7-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.3481 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.404 g/mol | logS: -1.86625 | SlogP: 0.73607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0729417 | Sterimol/B1: 2.59251 | Sterimol/B2: 5.16336 | Sterimol/B3: 5.29967 | |||
| Sterimol/B4: 5.78487 | Sterimol/L: 18.1035 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.124 | Positive charged surface: 421.037 | Negative charged surface: 192.938 | Volume: 325 | |||
| Hydrophobic surface: 348.908 | Hydrophilic surface: 269.216 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules
