MMsINC Database Search


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MMsINC code: MMs00733973

Type: Ionized
Formula: C₁₅H₂₁ClN₃O₂+

SMILES:

Clc1ccc(cc1)CC(=O)NCC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H20ClN3O2/c1-18-6-8-19(9-7-18)15(21)11-17-14(20)10-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.732 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -2.41569	SlogP: -0.64443	Reactive groups: 0

Topological Properties
Globularity: 0.0647325	Sterimol/B1: 3.65873	Sterimol/B2: 4.22543	Sterimol/B3: 4.33206
Sterimol/B4: 4.44297	Sterimol/L: 17.512

Surface and Volume Properties
Accessible surface: 580.494	Positive charged surface: 395.592	Negative charged surface: 184.902	Volume: 300.25
Hydrophobic surface: 455.274	Hydrophilic surface: 125.22

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:

MMs00733972
CHEMBRIDGE-ZINC02881229