MMsINC Database Search


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MMsINC code: MMs00584014

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1nccc(c1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O/c1-15-12-13-21-18(14-15)22-20(23)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,19H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7138 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.58584	SlogP: 4.16062	Reactive groups: 0

Topological Properties
Globularity: 0.124983	Sterimol/B1: 3.61242	Sterimol/B2: 4.49414	Sterimol/B3: 5.01637
Sterimol/B4: 5.97986	Sterimol/L: 15.1845

Surface and Volume Properties
Accessible surface: 568.02	Positive charged surface: 346.188	Negative charged surface: 221.832	Volume: 307.625
Hydrophobic surface: 527.867	Hydrophilic surface: 40.153

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.