MMsINC Database Search


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MMsINC code: MMs00102601

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C20H18N2O/c23-20(21-14-8-2-1-3-9-14)19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)19/h1-4,6,8-10,12H,5,7,11,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9456 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.03222	SlogP: 4.36584	Reactive groups: 0

Topological Properties
Globularity: 0.0743554	Sterimol/B1: 3.28844	Sterimol/B2: 3.61185	Sterimol/B3: 5.33093
Sterimol/B4: 6.79287	Sterimol/L: 14.1821

Surface and Volume Properties
Accessible surface: 546.246	Positive charged surface: 329.71	Negative charged surface: 211.688	Volume: 301.375
Hydrophobic surface: 498.161	Hydrophilic surface: 48.085

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.