MMsINC Database Search


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MMsINC code: MMs00290454

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(N(Cc1ccccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO/c1-22(16-17-8-4-2-5-9-17)21(23)20-14-12-19(13-15-20)18-10-6-3-7-11-18/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.704 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.6193	SlogP: 4.8922	Reactive groups: 0

Topological Properties
Globularity: 0.0530742	Sterimol/B1: 2.39028	Sterimol/B2: 3.79246	Sterimol/B3: 4.00014
Sterimol/B4: 6.25864	Sterimol/L: 17.5897

Surface and Volume Properties
Accessible surface: 555.22	Positive charged surface: 310.643	Negative charged surface: 234.955	Volume: 313.25
Hydrophobic surface: 521.337	Hydrophilic surface: 33.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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.