MMsINC Database Search


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MMsINC code: MMs02246449

Type: Neutral
Formula: C₁₈H₂₇ClN₃+

SMILES:

Clc1c2c(ccc1)ccnc2NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)13-7-8-14(3)21-18-17-15(11-12-20-18)9-6-10-16(17)19/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,20,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7883 kcal/mol

Physical Properties
Molecular Weight: 320.888 g/mol	logS: -4.1053	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.166072	Sterimol/B1: 2.3874	Sterimol/B2: 4.51396	Sterimol/B3: 6.24733
Sterimol/B4: 6.7393	Sterimol/L: 14.6668

Surface and Volume Properties
Accessible surface: 608.698	Positive charged surface: 418.95	Negative charged surface: 180.336	Volume: 337.375
Hydrophobic surface: 523.907	Hydrophilic surface: 84.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02246450
NCID-ZINC01591908