MMsINC Database Search


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MMsINC code: MMs02323012

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O=C(N)C(=C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO/c22-21(23)20(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15H,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3583 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.6978	SlogP: 3.94829	Reactive groups: 1

Topological Properties
Globularity: 0.184961	Sterimol/B1: 2.4341	Sterimol/B2: 3.4984	Sterimol/B3: 3.64758
Sterimol/B4: 9.51439	Sterimol/L: 14.3412

Surface and Volume Properties
Accessible surface: 532.201	Positive charged surface: 319.146	Negative charged surface: 213.055	Volume: 308.5
Hydrophobic surface: 459.504	Hydrophilic surface: 72.697

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.