MMsINC Database Search


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MMsINC code: MMs00096205

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

o1c2c(cc1C(=O)NCCc1ccccc1)c1c(cc2)cccc1

InChI:

InChI=1/C21H17NO2/c23-21(22-13-12-15-6-2-1-3-7-15)20-14-18-17-9-5-4-8-16(17)10-11-19(18)24-20/h1-11,14H,12-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.202 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -6.83651	SlogP: 4.55847	Reactive groups: 0

Topological Properties
Globularity: 0.0243932	Sterimol/B1: 3.61716	Sterimol/B2: 3.61858	Sterimol/B3: 3.80526
Sterimol/B4: 5.19582	Sterimol/L: 20.2664

Surface and Volume Properties
Accessible surface: 596.462	Positive charged surface: 327.447	Negative charged surface: 250.828	Volume: 314.375
Hydrophobic surface: 537.128	Hydrophilic surface: 59.334

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.