MMsINC Database Search


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MMsINC code: MMs03118143

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1nc2n(C=CC(=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C20H21Cl2N3/c1-13-9-10-25-18(11-13)24-19(14-7-8-16(21)17(22)12-14)20(25)23-15-5-3-2-4-6-15/h7-12,15,23H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.746 kcal/mol

Physical Properties
Molecular Weight: 374.315 g/mol	logS: -6.38874	SlogP: 6.4891	Reactive groups: 0

Topological Properties
Globularity: 0.0751317	Sterimol/B1: 2.13932	Sterimol/B2: 3.0222	Sterimol/B3: 3.79985
Sterimol/B4: 10.5088	Sterimol/L: 14.9637

Surface and Volume Properties
Accessible surface: 604.538	Positive charged surface: 318.203	Negative charged surface: 286.334	Volume: 344.25
Hydrophobic surface: 588.176	Hydrophilic surface: 16.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.