MMsINC Database Search


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MMsINC code: MMs00388388

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1cccc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cccc3)c1C

InChI:

InChI=1/C21H23ClN4O/c1-14-16(22)5-4-8-17(14)23-20(27)13-26-11-9-15(10-12-26)21-24-18-6-2-3-7-19(18)25-21/h2-8,15H,9-13H2,1H3,(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)=61.8463 kcal/mol

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -4.86306	SlogP: 2.92572	Reactive groups: 0

Topological Properties
Globularity: 0.0302536	Sterimol/B1: 2.79154	Sterimol/B2: 3.02274	Sterimol/B3: 4.16254
Sterimol/B4: 6.80745	Sterimol/L: 21.954

Surface and Volume Properties
Accessible surface: 671.883	Positive charged surface: 408.92	Negative charged surface: 262.963	Volume: 371.75
Hydrophobic surface: 587.145	Hydrophilic surface: 84.738

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:

MMs00388387
ASINEX-ZINC04861752