MMsINC Database Search


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MMsINC code: MMs00563087

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1c(ccc1C(=O)Nc1ccc(cc1)Cc1ccncc1)CC(C)C

InChI:

InChI=1/C21H22N2O2/c1-15(2)13-19-7-8-20(25-19)21(24)23-18-5-3-16(4-6-18)14-17-9-11-22-12-10-17/h3-12,15H,13-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.901 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.51028	SlogP: 4.71614	Reactive groups: 0

Topological Properties
Globularity: 0.0402709	Sterimol/B1: 2.80941	Sterimol/B2: 2.98337	Sterimol/B3: 4.62149
Sterimol/B4: 6.71717	Sterimol/L: 19.0197

Surface and Volume Properties
Accessible surface: 633.2	Positive charged surface: 429.955	Negative charged surface: 203.245	Volume: 342.25
Hydrophobic surface: 529.563	Hydrophilic surface: 103.637

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.