MMsINC Database Search


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MMsINC code: MMs00984344

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2O/c1-16-10-11-19(14-17(16)2)22-21(24)20(23-12-6-7-13-23)15-18-8-4-3-5-9-18/h3-14,20H,15H2,1-2H3,(H,22,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2384 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.49575	SlogP: 4.62291	Reactive groups: 0

Topological Properties
Globularity: 0.0513087	Sterimol/B1: 3.06242	Sterimol/B2: 3.24832	Sterimol/B3: 3.9461
Sterimol/B4: 6.50481	Sterimol/L: 17.5025

Surface and Volume Properties
Accessible surface: 599.304	Positive charged surface: 356.439	Negative charged surface: 242.866	Volume: 333.875
Hydrophobic surface: 558.083	Hydrophilic surface: 41.221

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