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MMsINC code: MMs00943533

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O1CCN(CC1)Cc1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C18H21N3O2/c22-18(19-16-4-2-1-3-5-16)20-17-8-6-15(7-9-17)14-21-10-12-23-13-11-21/h1-9H,10-14H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7805 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.41498	SlogP: 3.4292	Reactive groups: 0

Topological Properties
Globularity: 0.057892	Sterimol/B1: 2.36023	Sterimol/B2: 3.31005	Sterimol/B3: 4.22924
Sterimol/B4: 6.03681	Sterimol/L: 18.8003

Surface and Volume Properties
Accessible surface: 582.435	Positive charged surface: 410.952	Negative charged surface: 171.483	Volume: 307.875
Hydrophobic surface: 504.435	Hydrophilic surface: 78

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00943534
CHEMDIV-ZINC04712511