MMsINC Database Search


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MMsINC code: MMs00551678

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

o1c2cc(NCCC(=O)c3ccccc3)ccc2c2c1cccc2

InChI:

InChI=1/C21H17NO2/c23-19(15-6-2-1-3-7-15)12-13-22-16-10-11-18-17-8-4-5-9-20(17)24-21(18)14-16/h1-11,14,22H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2837 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -6.45452	SlogP: 5.2709	Reactive groups: 0

Topological Properties
Globularity: 0.0027639	Sterimol/B1: 2.37397	Sterimol/B2: 2.37633	Sterimol/B3: 3.57154
Sterimol/B4: 4.21673	Sterimol/L: 20.8366

Surface and Volume Properties
Accessible surface: 591.689	Positive charged surface: 325.819	Negative charged surface: 255.013	Volume: 311
Hydrophobic surface: 529.369	Hydrophilic surface: 62.32

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.