MMsINC Database Search


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MMsINC code: MMs01951636

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CCNCCO)cc1

InChI:

InChI=1/C19H22N2O2/c22-11-10-20-9-8-16-13-21-19-7-6-17(12-18(16)19)23-14-15-4-2-1-3-5-15/h1-7,12-13,20-22H,8-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9392 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.09249	SlogP: 3.13767	Reactive groups: 0

Topological Properties
Globularity: 0.0523604	Sterimol/B1: 3.29632	Sterimol/B2: 3.48248	Sterimol/B3: 3.77862
Sterimol/B4: 8.95031	Sterimol/L: 16.4816

Surface and Volume Properties
Accessible surface: 622.058	Positive charged surface: 418.223	Negative charged surface: 199.556	Volume: 317.625
Hydrophobic surface: 495.739	Hydrophilic surface: 126.319

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01951637
IBS-ZINC05478201