MMsINC Database Search


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MMsINC code: MMs01207491

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃

SMILES:

Clc1ccc(cc1)-c1nc(NCC(C)C)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C18H17Cl2N3/c1-11(2)10-21-18-15-8-7-14(20)9-16(15)22-17(23-18)12-3-5-13(19)6-4-12/h3-9,11H,10H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0179 kcal/mol

Physical Properties
Molecular Weight: 346.261 g/mol	logS: -7.12713	SlogP: 5.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0292431	Sterimol/B1: 2.34252	Sterimol/B2: 3.83383	Sterimol/B3: 5.09387
Sterimol/B4: 9.34185	Sterimol/L: 14.9722

Surface and Volume Properties
Accessible surface: 595.077	Positive charged surface: 283.453	Negative charged surface: 301.077	Volume: 321.625
Hydrophobic surface: 513.178	Hydrophilic surface: 81.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.