MMsINC Database Search


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MMsINC code: MMs00611871

Type: Ionized
Formula: C₂₂H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C22H22N2O2/c25-22(20-8-7-18-3-1-2-4-19(18)15-20)23-21-9-5-17(6-10-21)16-24-11-13-26-14-12-24/h1-10,15H,11-14,16H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1641 kcal/mol

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -5.37129	SlogP: 2.7736	Reactive groups: 0

Topological Properties
Globularity: 0.034499	Sterimol/B1: 3.56591	Sterimol/B2: 3.93031	Sterimol/B3: 4.15424
Sterimol/B4: 4.38504	Sterimol/L: 21.0237

Surface and Volume Properties
Accessible surface: 643.424	Positive charged surface: 425.606	Negative charged surface: 206.888	Volume: 356.75
Hydrophobic surface: 568.523	Hydrophilic surface: 74.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00611870
CHEMBRIDGE-ZINC00386301