MMsINC Database Search


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MMsINC code: MMs03943662

Type: Neutral
Formula: C₁₇H₂₀Cl₂N₂

SMILES:

Clc1cccc(Cl)c1-n1nc2c(c1)C(CCC2C(C)C)C

InChI:

InChI=1/C17H20Cl2N2/c1-10(2)12-8-7-11(3)13-9-21(20-16(12)13)17-14(18)5-4-6-15(17)19/h4-6,9-12H,7-8H2,1-3H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0102 kcal/mol

Physical Properties
Molecular Weight: 323.267 g/mol	logS: -5.84361	SlogP: 5.816	Reactive groups: 0

Topological Properties
Globularity: 0.0991419	Sterimol/B1: 2.25135	Sterimol/B2: 3.76657	Sterimol/B3: 4.95173
Sterimol/B4: 8.95612	Sterimol/L: 13.935

Surface and Volume Properties
Accessible surface: 534.772	Positive charged surface: 302.09	Negative charged surface: 232.681	Volume: 306.625
Hydrophobic surface: 472.971	Hydrophilic surface: 61.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.