MMsINC Database Search


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MMsINC code: MMs03625475

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C1NN=C(C1)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O2/c1-20-14-7-3-12(4-8-14)16-11-17(19-18-16)13-5-9-15(21-2)10-6-13/h3-10,16,18H,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.38127	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.0917236	Sterimol/B1: 2.14447	Sterimol/B2: 3.46443	Sterimol/B3: 4.19692
Sterimol/B4: 6.78243	Sterimol/L: 17.2736

Surface and Volume Properties
Accessible surface: 548.907	Positive charged surface: 387.553	Negative charged surface: 161.354	Volume: 284.5
Hydrophobic surface: 476.855	Hydrophilic surface: 72.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.