MMsINC Database Search


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MMsINC code: MMs02311911

Type: Neutral
Formula: C₁₈H₂₄ClN₂+

SMILES:

Clc1ccc(cc1)C(CC[NH+](CC)CC)c1ncccc1

InChI:

InChI=1/C18H23ClN2/c1-3-21(4-2)14-12-17(18-7-5-6-13-20-18)15-8-10-16(19)11-9-15/h5-11,13,17H,3-4,12,14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8725 kcal/mol

Physical Properties
Molecular Weight: 303.857 g/mol	logS: -3.42113	SlogP: 3.1817	Reactive groups: 0

Topological Properties
Globularity: 0.128224	Sterimol/B1: 2.43906	Sterimol/B2: 3.02092	Sterimol/B3: 4.67396
Sterimol/B4: 9.05062	Sterimol/L: 15.4723

Surface and Volume Properties
Accessible surface: 586.41	Positive charged surface: 367.433	Negative charged surface: 218.977	Volume: 320.75
Hydrophobic surface: 517.005	Hydrophilic surface: 69.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02311912
NCID-ZINC01676793