MMsINC Database Search


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MMsINC code: MMs02290062

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

[nH]1c2c(cc(cc2)Cc2cc3c([nH]cc3)cc2)cc1

InChI:

InChI=1/C17H14N2/c1-3-16-14(5-7-18-16)10-12(1)9-13-2-4-17-15(11-13)6-8-19-17/h1-8,10-11,18-19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4869 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.08106	SlogP: 4.23997	Reactive groups: 0

Topological Properties
Globularity: 0.130028	Sterimol/B1: 2.7617	Sterimol/B2: 3.38409	Sterimol/B3: 4.17294
Sterimol/B4: 5.89104	Sterimol/L: 14.6563

Surface and Volume Properties
Accessible surface: 480.874	Positive charged surface: 267.434	Negative charged surface: 201.974	Volume: 251.75
Hydrophobic surface: 375.901	Hydrophilic surface: 104.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.