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MMsINC code: MMs00943534

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2869 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.39059	SlogP: 2.0121	Reactive groups: 0

Topological Properties
Globularity: 0.0378611	Sterimol/B1: 3.31132	Sterimol/B2: 3.69477	Sterimol/B3: 3.79735
Sterimol/B4: 5.0583	Sterimol/L: 20.0335

Surface and Volume Properties
Accessible surface: 592.066	Positive charged surface: 414.308	Negative charged surface: 177.757	Volume: 317.375
Hydrophobic surface: 496.487	Hydrophilic surface: 95.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00943533
CHEMDIV-ZINC04712511