MMsINC Database Search


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MMsINC code: MMs00102635

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)c1c2CCCc2nc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3039 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.46104	SlogP: 3.91984	Reactive groups: 0

Topological Properties
Globularity: 0.0987781	Sterimol/B1: 2.18675	Sterimol/B2: 5.65742	Sterimol/B3: 5.82287
Sterimol/B4: 6.13176	Sterimol/L: 14.1682

Surface and Volume Properties
Accessible surface: 566.094	Positive charged surface: 333.423	Negative charged surface: 227.949	Volume: 303.5
Hydrophobic surface: 505.501	Hydrophilic surface: 60.593

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.