MMsINC Database Search


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MMsINC code: MMs00129779

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(Cc1ccccc1)C(=O)C)cc(cc2)CC

InChI:

InChI=1/C21H22N2O2/c1-3-16-9-10-20-18(11-16)12-19(21(25)22-20)14-23(15(2)24)13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6577 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.05576	SlogP: 3.89957	Reactive groups: 0

Topological Properties
Globularity: 0.0472062	Sterimol/B1: 2.69092	Sterimol/B2: 3.69095	Sterimol/B3: 4.14896
Sterimol/B4: 6.05687	Sterimol/L: 18.1239

Surface and Volume Properties
Accessible surface: 592.246	Positive charged surface: 363.605	Negative charged surface: 228.641	Volume: 338.875
Hydrophobic surface: 476.55	Hydrophilic surface: 115.696

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.