MMsINC Database Search


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MMsINC code: MMs03381679

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1ccc(cc1)CNc1nc(nc2c1cccc2)CC[NH+]1CCOCC1

InChI:

InChI=1/C21H23ClN4O/c22-17-7-5-16(6-8-17)15-23-21-18-3-1-2-4-19(18)24-20(25-21)9-10-26-11-13-27-14-12-26/h1-8H,9-15H2,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7256 kcal/mol

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -4.77616	SlogP: 2.61927	Reactive groups: 0

Topological Properties
Globularity: 0.0625235	Sterimol/B1: 3.21241	Sterimol/B2: 3.67692	Sterimol/B3: 3.87384
Sterimol/B4: 10.1695	Sterimol/L: 18.5477

Surface and Volume Properties
Accessible surface: 682.834	Positive charged surface: 446.877	Negative charged surface: 230.886	Volume: 373.5
Hydrophobic surface: 602.509	Hydrophilic surface: 80.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03381678
PUBCHEM-ZINC05770967