MMsINC Database Search


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MMsINC code: MMs01854116

Type: Neutral
Formula: C₂₁H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)-c1nc2nc3c(nc2n1CCCOC(C)C)cccc3

InChI:

InChI=1/C21H21ClN4O/c1-14(2)27-13-5-12-26-20(15-8-10-16(22)11-9-15)25-19-21(26)24-18-7-4-3-6-17(18)23-19/h3-4,6-11,14H,5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.037 kcal/mol

Physical Properties
Molecular Weight: 380.879 g/mol	logS: -7.89069	SlogP: 5.3814	Reactive groups: 0

Topological Properties
Globularity: 0.0342572	Sterimol/B1: 2.15225	Sterimol/B2: 2.5405	Sterimol/B3: 4.09497
Sterimol/B4: 12.0371	Sterimol/L: 16.8041

Surface and Volume Properties
Accessible surface: 661.913	Positive charged surface: 383.475	Negative charged surface: 278.438	Volume: 363.125
Hydrophobic surface: 551.252	Hydrophilic surface: 110.661

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.