MMsINC Database Search


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MMsINC code: MMs02925331

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₂+

SMILES:

Clc1ccc(OCC(=O)N2CC[NH+](CC2)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H23ClN2O2/c1-16-2-4-17(5-3-16)14-22-10-12-23(13-11-22)20(24)15-25-19-8-6-18(21)7-9-19/h2-9H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0465 kcal/mol

Physical Properties
Molecular Weight: 359.877 g/mol	logS: -4.50029	SlogP: 2.22092	Reactive groups: 0

Topological Properties
Globularity: 0.0387899	Sterimol/B1: 2.71815	Sterimol/B2: 2.74996	Sterimol/B3: 4.33951
Sterimol/B4: 8.00701	Sterimol/L: 19.8887

Surface and Volume Properties
Accessible surface: 656.469	Positive charged surface: 406.118	Negative charged surface: 250.351	Volume: 358.375
Hydrophobic surface: 593.696	Hydrophilic surface: 62.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02925330
PUBCHEM-ZINC02783926