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CHEMDIV-ZINC06942328

MMsINC code: MMs01066579

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C21H23ClN4O/c1-26(15-16-6-3-2-4-7-16)13-5-12-23-21(27)20-14-19(24-25-20)17-8-10-18(22)11-9-17/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8985 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -5.09261	SlogP: 2.8313	Reactive groups: 0

Topological Properties
Globularity: 0.0334745	Sterimol/B1: 2.23534	Sterimol/B2: 3.62622	Sterimol/B3: 4.49543
Sterimol/B4: 5.98907	Sterimol/L: 24.3302

Surface and Volume Properties
Accessible surface: 708.395	Positive charged surface: 421.621	Negative charged surface: 286.774	Volume: 380.125
Hydrophobic surface: 565.78	Hydrophilic surface: 142.615

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:

MMs01066578
CHEMDIV-ZINC06942328