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MMsINC code: MMs03460627

Type: Ionized
Formula: C₁₈H₂₀ClN₄O+

SMILES:

Clc1cc2c(nc3c(cccc3C(=O)NCC[NH+](C)C)c2N)cc1

InChI:

InChI=1/C18H19ClN4O/c1-23(2)9-8-21-18(24)13-5-3-4-12-16(20)14-10-11(19)6-7-15(14)22-17(12)13/h3-7,10H,8-9H2,1-2H3,(H2,20,22)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9894 kcal/mol

Physical Properties
Molecular Weight: 343.838 g/mol	logS: -4.2949	SlogP: 1.4979	Reactive groups: 0

Topological Properties
Globularity: 0.0414697	Sterimol/B1: 2.45966	Sterimol/B2: 4.46616	Sterimol/B3: 6.30169
Sterimol/B4: 6.60377	Sterimol/L: 15.4784

Surface and Volume Properties
Accessible surface: 582.649	Positive charged surface: 373.12	Negative charged surface: 199.083	Volume: 325.25
Hydrophobic surface: 433.19	Hydrophilic surface: 149.459

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03460626
PUBCHEM-ZINC05957857