MMsINC Database Search


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MMsINC code: MMs02395950

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O=C(\C(=C(/N)\c1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO/c22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23)18-14-8-3-9-15-18/h1-15H,22H2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.91 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.49791	SlogP: 4.3965	Reactive groups: 1

Topological Properties
Globularity: 0.174244	Sterimol/B1: 1.69468	Sterimol/B2: 2.82413	Sterimol/B3: 4.71328
Sterimol/B4: 9.70258	Sterimol/L: 14.2385

Surface and Volume Properties
Accessible surface: 536.993	Positive charged surface: 299.506	Negative charged surface: 237.487	Volume: 305.5
Hydrophobic surface: 477.09	Hydrophilic surface: 59.903

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

MMs02395951
NCID-ZINC04715012