MMsINC Database Search


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MMsINC code: MMs02192001

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C\c1ccc(cc1)CC)Cc1ccccc1

InChI:

InChI=1/C17H18N2O/c1-2-14-8-10-16(11-9-14)13-18-19-17(20)12-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,19,20)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0418 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.58876	SlogP: 2.94174	Reactive groups: 0

Topological Properties
Globularity: 0.0371577	Sterimol/B1: 2.49314	Sterimol/B2: 2.8925	Sterimol/B3: 4.47847
Sterimol/B4: 5.60753	Sterimol/L: 18.2514

Surface and Volume Properties
Accessible surface: 565.372	Positive charged surface: 348.932	Negative charged surface: 216.44	Volume: 279.5
Hydrophobic surface: 464.128	Hydrophilic surface: 101.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.