MMsINC Database Search


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MMsINC code: MMs00838327

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O(CC)c1ccccc1CN(CCc1ncccc1)C

InChI:

InChI=1/C17H22N2O/c1-3-20-17-10-5-4-8-15(17)14-19(2)13-11-16-9-6-7-12-18-16/h4-10,12H,3,11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1972 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -2.35807	SlogP: 3.42117	Reactive groups: 0

Topological Properties
Globularity: 0.0501656	Sterimol/B1: 2.25259	Sterimol/B2: 2.62971	Sterimol/B3: 3.67543
Sterimol/B4: 8.78284	Sterimol/L: 16.0549

Surface and Volume Properties
Accessible surface: 544.52	Positive charged surface: 382.608	Negative charged surface: 161.912	Volume: 290
Hydrophobic surface: 508.234	Hydrophilic surface: 36.286

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

MMs00838328
CHEMDIV-ZINC00200593