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MMsINC code: MMs03289570

Type: Ionized
Formula: C₁₈H₂₀ClN₄O+

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(n1)c(ccc2)C(=O)NCC[NH+](C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7869 kcal/mol

Physical Properties
Molecular Weight: 343.838 g/mol	logS: -5.24416	SlogP: 1.7576	Reactive groups: 0

Topological Properties
Globularity: 0.0460157	Sterimol/B1: 2.17676	Sterimol/B2: 4.7847	Sterimol/B3: 5.3274
Sterimol/B4: 8.69218	Sterimol/L: 15.9542

Surface and Volume Properties
Accessible surface: 611.179	Positive charged surface: 392.674	Negative charged surface: 218.505	Volume: 329.25
Hydrophobic surface: 494.817	Hydrophilic surface: 116.362

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03289569
PUBCHEM-ZINC05502544