MMsINC Database Search


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MMsINC code: MMs02310964

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(CCCc1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO/c23-21(11-6-10-20-9-4-5-16-22-20)19-14-12-18(13-15-19)17-7-2-1-3-8-17/h1-5,7-9,12-16H,6,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6295 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -4.92401	SlogP: 4.95417	Reactive groups: 0

Topological Properties
Globularity: 0.013893	Sterimol/B1: 2.97796	Sterimol/B2: 3.0702	Sterimol/B3: 3.54077
Sterimol/B4: 4.64602	Sterimol/L: 20.7586

Surface and Volume Properties
Accessible surface: 591.595	Positive charged surface: 334.059	Negative charged surface: 246.466	Volume: 314.875
Hydrophobic surface: 553.305	Hydrophilic surface: 38.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.