MMsINC Database Search


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MMsINC code: MMs01085524

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O(c1cc(C)c(cc1)C)c1nc2c(cccc2)c(c1)C#N

InChI:

InChI=1/C18H14N2O/c1-12-7-8-15(9-13(12)2)21-18-10-14(11-19)16-5-3-4-6-17(16)20-18/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0718 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -5.36616	SlogP: 4.51562	Reactive groups: 0

Topological Properties
Globularity: 0.0875501	Sterimol/B1: 3.32052	Sterimol/B2: 4.03833	Sterimol/B3: 4.74898
Sterimol/B4: 5.98474	Sterimol/L: 14.6578

Surface and Volume Properties
Accessible surface: 518.589	Positive charged surface: 286.116	Negative charged surface: 227.354	Volume: 275.125
Hydrophobic surface: 431.342	Hydrophilic surface: 87.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.