Type: Neutral
Formula: C19H23N3O4
SMILES: |
O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC1CCCCC1C |
InChI: |
InChI=1/C19H23N3O4/c1-13-4-2-3-5-16(13)22-18(24)12-26-19(25)14-6-8-15(9-7-14)21-17(23)10-11-20/h6-9,13,16H,2-5,10,12H2,1H3,(H,21,23)(H,22,24)/t13-,16-/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 357.41 g/mol | logS: -4.07347 | SlogP: 2.39048 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.0290075 | Sterimol/B1: 2.31634 | Sterimol/B2: 2.38487 | Sterimol/B3: 4.88591 |
Sterimol/B4: 5.98177 | Sterimol/L: 22.0661 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 656.033 | Positive charged surface: 433.448 | Negative charged surface: 222.585 | Volume: 347.25 |
Hydrophobic surface: 431.754 | Hydrophilic surface: 224.279 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 2 | | | |
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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: no related molecules available. | | | |