MMsINC Database Search


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MMsINC code: MMs02828453

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

Oc1ccc(cc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N2O/c18-12-8-5-11(6-9-12)7-10-15-16-13-3-1-2-4-14(13)17-15/h1-6,8-9,18H,7,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8258 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.13885	SlogP: 3.05364	Reactive groups: 0

Topological Properties
Globularity: 0.0254491	Sterimol/B1: 2.79559	Sterimol/B2: 3.14099	Sterimol/B3: 3.32809
Sterimol/B4: 4.44204	Sterimol/L: 16.5877

Surface and Volume Properties
Accessible surface: 491.281	Positive charged surface: 299.031	Negative charged surface: 192.25	Volume: 237.375
Hydrophobic surface: 396.66	Hydrophilic surface: 94.621

Pharmacophoric Properties
Hydrogen bond donors: 3	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.