MMsINC Database Search


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MMsINC code: MMs02252492

Type: Ionized
Formula: C₁₈H₂₇ClN₃+

SMILES:

Clc1c2c(cccc2)c(nc1)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)12-8-9-14(3)21-18-16-11-7-6-10-15(16)17(19)13-20-18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(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)=53.1359 kcal/mol

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

Topological Properties
Globularity: 0.182002	Sterimol/B1: 2.68252	Sterimol/B2: 4.42654	Sterimol/B3: 6.14049
Sterimol/B4: 6.58783	Sterimol/L: 14.7192

Surface and Volume Properties
Accessible surface: 624.894	Positive charged surface: 416.849	Negative charged surface: 198.254	Volume: 339.875
Hydrophobic surface: 534.969	Hydrophilic surface: 89.925

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

search links for this molecule:

Parent related molecule:

MMs02252490
NCID-ZINC01599090