MMsINC Database Search


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MMsINC code: MMs00654591

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(C)c2cc(C)c(cc2)C)c1C

InChI:

InChI=1/C21H22N2O2/c1-13-10-11-18(12-14(13)2)15(3)22-21(24)19-16(4)25-23-20(19)17-8-6-5-7-9-17/h5-12,15H,1-4H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5056 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.92888	SlogP: 4.85336	Reactive groups: 0

Topological Properties
Globularity: 0.0996086	Sterimol/B1: 2.47967	Sterimol/B2: 4.72163	Sterimol/B3: 5.60933
Sterimol/B4: 7.08025	Sterimol/L: 16.4996

Surface and Volume Properties
Accessible surface: 611.452	Positive charged surface: 324.229	Negative charged surface: 287.224	Volume: 339.25
Hydrophobic surface: 538.565	Hydrophilic surface: 72.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.