MMsINC Database Search


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MMsINC code: MMs00129062

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)c2c3c(nc(CC)c2C)cccc3)cc1

InChI:

InChI=1/C21H22N2O2/c1-4-18-14(3)20(17-8-6-7-9-19(17)23-18)21(24)22-15-10-12-16(13-11-15)25-5-2/h6-13H,4-5H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.705 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.99663	SlogP: 4.75659	Reactive groups: 0

Topological Properties
Globularity: 0.0485278	Sterimol/B1: 2.45753	Sterimol/B2: 2.7897	Sterimol/B3: 4.35811
Sterimol/B4: 9.11141	Sterimol/L: 17.3969

Surface and Volume Properties
Accessible surface: 619.313	Positive charged surface: 385.365	Negative charged surface: 229.376	Volume: 337.125
Hydrophobic surface: 520.357	Hydrophilic surface: 98.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.