MMsINC Database Search


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MMsINC code: MMs01620698

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H19NO/c1-16-12-14-19(15-13-16)21(23)22-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/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)=74.4288 kcal/mol

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

Topological Properties
Globularity: 0.131136	Sterimol/B1: 3.94005	Sterimol/B2: 4.18201	Sterimol/B3: 5.16392
Sterimol/B4: 6.38086	Sterimol/L: 14.852

Surface and Volume Properties
Accessible surface: 582.487	Positive charged surface: 311.61	Negative charged surface: 270.877	Volume: 315.5
Hydrophobic surface: 552.033	Hydrophilic surface: 30.454

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.