MMsINC Database Search


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MMsINC code: MMs00388387

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1cccc(NC(=O)CN2CCC(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9457 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -4.88745	SlogP: 4.34282	Reactive groups: 0

Topological Properties
Globularity: 0.031463	Sterimol/B1: 2.31353	Sterimol/B2: 3.36695	Sterimol/B3: 4.43713
Sterimol/B4: 6.22898	Sterimol/L: 21.2986

Surface and Volume Properties
Accessible surface: 653.987	Positive charged surface: 399.893	Negative charged surface: 254.094	Volume: 365
Hydrophobic surface: 585.984	Hydrophilic surface: 68.003

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00388388
ASINEX-ZINC04861752