MMsINC Database Search


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MMsINC code: MMs01134295

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N\N=C\c1cc(ccc1C)C

InChI:

InChI=1/C17H18N2O2/c1-12-7-8-13(2)15(9-12)11-18-19-17(20)14-5-4-6-16(10-14)21-3/h4-11H,1-3H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.847 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.53637	SlogP: 3.07594	Reactive groups: 0

Topological Properties
Globularity: 0.00543045	Sterimol/B1: 2.31152	Sterimol/B2: 2.49864	Sterimol/B3: 2.94814
Sterimol/B4: 6.10448	Sterimol/L: 18.9459

Surface and Volume Properties
Accessible surface: 549.314	Positive charged surface: 356.935	Negative charged surface: 192.378	Volume: 285.125
Hydrophobic surface: 474.813	Hydrophilic surface: 74.501

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

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.