MMsINC Database Search


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MMsINC code: MMs02215033

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(Nc1cc2Cc3cc(N)ccc3-c2cc1)C

InChI:

InChI=1/C15H14N2O/c1-9(18)17-13-3-5-15-11(8-13)6-10-7-12(16)2-4-14(10)15/h2-5,7-8H,6,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8366 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -4.21247	SlogP: 2.79837	Reactive groups: 0

Topological Properties
Globularity: 0.0115941	Sterimol/B1: 2.23789	Sterimol/B2: 2.68174	Sterimol/B3: 3.86434
Sterimol/B4: 4.09158	Sterimol/L: 16.0174

Surface and Volume Properties
Accessible surface: 462.388	Positive charged surface: 292.482	Negative charged surface: 159.713	Volume: 235
Hydrophobic surface: 350.689	Hydrophilic surface: 111.699

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