Type: Neutral
Formula: C18H18N4O4
SMILES: |
O1C2(OCC1C)N=C(N)C1(C#N)C2(C#N)C1c1cc(OC)ccc1OC |
InChI: |
InChI=1/C18H18N4O4/c1-10-7-25-18(26-10)17(9-20)14(16(17,8-19)15(21)22-18)12-6-11(23-2)4-5-13(12)24-3/h4-6,10,14H,7H2,1-3H3,(H2,21,22)/t10-,14+,16+,17+,18-/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 354.366 g/mol | logS: -2.95631 | SlogP: 1.28087 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.231805 | Sterimol/B1: 3.19534 | Sterimol/B2: 5.65563 | Sterimol/B3: 5.79985 |
Sterimol/B4: 7.86402 | Sterimol/L: 12.9813 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 562.699 | Positive charged surface: 383.725 | Negative charged surface: 178.974 | Volume: 323.375 |
Hydrophobic surface: 351.997 | Hydrophilic surface: 210.702 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 5 | | | |
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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. | | | |