Type: Neutral
Formula: C17H22N4O2
SMILES: |
OC(=O)C1NC(c2nc[nH]c2C1)c1ccc(N(CC)CC)cc1 |
InChI: |
InChI=1/C17H22N4O2/c1-3-21(4-2)12-7-5-11(6-8-12)15-16-13(18-10-19-16)9-14(20-15)17(22)23/h5-8,10,14-15,20H,3-4,9H2,1-2H3,(H,18,19)(H,22,23)/t14-,15-/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 314.389 g/mol | logS: -2.56488 | SlogP: 2.03967 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.129677 | Sterimol/B1: 2.51234 | Sterimol/B2: 4.2281 | Sterimol/B3: 5.97786 |
Sterimol/B4: 6.08505 | Sterimol/L: 14.8992 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 573.875 | Positive charged surface: 415.607 | Negative charged surface: 158.267 | Volume: 306.125 |
Hydrophobic surface: 365.084 | Hydrophilic surface: 208.791 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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. | | | |