MMsINC Database Search


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MMsINC code: MMs03810777

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)CN1CCCCC1)CCCC

InChI:

InChI=1/C17H26N2O/c1-2-3-7-17(20)18-16-10-8-15(9-11-16)14-19-12-5-4-6-13-19/h8-11H,2-7,12-14H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7128 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.45214	SlogP: 4.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0395159	Sterimol/B1: 2.94923	Sterimol/B2: 3.174	Sterimol/B3: 4.01097
Sterimol/B4: 4.74251	Sterimol/L: 19.0669

Surface and Volume Properties
Accessible surface: 572.157	Positive charged surface: 441.616	Negative charged surface: 130.541	Volume: 298.625
Hydrophobic surface: 499.142	Hydrophilic surface: 73.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03810778
PUBCHEM-ZINC06591902