MMsINC Database Search


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MMsINC code: MMs00227045

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(NCCc1ccccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO/c22-20(21-14-13-16-7-2-1-3-8-16)15-18-11-6-10-17-9-4-5-12-19(17)18/h1-12H,13-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4344 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.29973	SlogP: 3.74114	Reactive groups: 0

Topological Properties
Globularity: 0.0634186	Sterimol/B1: 2.097	Sterimol/B2: 4.35976	Sterimol/B3: 4.83567
Sterimol/B4: 5.24317	Sterimol/L: 16.7386

Surface and Volume Properties
Accessible surface: 572.643	Positive charged surface: 333.125	Negative charged surface: 230.757	Volume: 303.25
Hydrophobic surface: 533.512	Hydrophilic surface: 39.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.