MMsINC Database Search


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MMsINC code: MMs00488347

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)C1CCCCC1

InChI:

InChI=1/C17H22N2O/c20-17(13-6-2-1-3-7-13)18-11-10-14-12-19-16-9-5-4-8-15(14)16/h4-5,8-9,12-13,19H,1-3,6-7,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1059 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.7369	SlogP: 3.40687	Reactive groups: 0

Topological Properties
Globularity: 0.0540221	Sterimol/B1: 2.55788	Sterimol/B2: 3.32486	Sterimol/B3: 3.49479
Sterimol/B4: 6.90512	Sterimol/L: 16.8359

Surface and Volume Properties
Accessible surface: 544.273	Positive charged surface: 373.292	Negative charged surface: 166.262	Volume: 283.625
Hydrophobic surface: 459.056	Hydrophilic surface: 85.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.