MMsINC Database Search


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MMsINC code: MMs02386001

Type: Ionized
Formula: C₂₂H₂₉ClN₃O+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7721 kcal/mol

Physical Properties
Molecular Weight: 386.947 g/mol	logS: -5.33269	SlogP: 4.1668	Reactive groups: 0

Topological Properties
Globularity: 0.045499	Sterimol/B1: 2.29719	Sterimol/B2: 4.94232	Sterimol/B3: 5.37508
Sterimol/B4: 10.3153	Sterimol/L: 16.6402

Surface and Volume Properties
Accessible surface: 712.79	Positive charged surface: 481.54	Negative charged surface: 221.354	Volume: 393.625
Hydrophobic surface: 600.869	Hydrophilic surface: 111.921

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

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Parent related molecule:

MMs02386000
NCID-ZINC04416106