MMsINC Database Search


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MMsINC code: MMs00227978

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C21H19NO/c1-16-10-8-9-15-19(16)21(23)22-20(17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-15,20H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3636 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.54073	SlogP: 4.60992	Reactive groups: 0

Topological Properties
Globularity: 0.185457	Sterimol/B1: 2.51269	Sterimol/B2: 4.59399	Sterimol/B3: 6.20232
Sterimol/B4: 6.50836	Sterimol/L: 13.8262

Surface and Volume Properties
Accessible surface: 568.79	Positive charged surface: 312.114	Negative charged surface: 256.677	Volume: 314.375
Hydrophobic surface: 551.095	Hydrophilic surface: 17.695

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