MMsINC Database Search


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MMsINC code: MMs03202858

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CCOc1ccncc1)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C19H25NO2/c1-3-16(4-2)15-17-5-7-18(8-6-17)21-13-14-22-19-9-11-20-12-10-19/h5-12,16H,3-4,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0565 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.07186	SlogP: 4.51807	Reactive groups: 0

Topological Properties
Globularity: 0.0318977	Sterimol/B1: 2.50402	Sterimol/B2: 2.52298	Sterimol/B3: 4.20014
Sterimol/B4: 6.31978	Sterimol/L: 19.2639

Surface and Volume Properties
Accessible surface: 607.22	Positive charged surface: 437.828	Negative charged surface: 169.392	Volume: 320.25
Hydrophobic surface: 535.797	Hydrophilic surface: 71.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.