MMsINC Database Search


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MMsINC code: MMs00586030

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1cc2c(nc(cc2Nc2ccc(N(C)C)cc2)C)cc1

InChI:

InChI=1/C18H18ClN3/c1-12-10-18(16-11-13(19)4-9-17(16)20-12)21-14-5-7-15(8-6-14)22(2)3/h4-11H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.686 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -4.56883	SlogP: 5.00622	Reactive groups: 0

Topological Properties
Globularity: 0.0360957	Sterimol/B1: 2.0189	Sterimol/B2: 2.21329	Sterimol/B3: 3.68824
Sterimol/B4: 9.14348	Sterimol/L: 16.3221

Surface and Volume Properties
Accessible surface: 561.329	Positive charged surface: 345.915	Negative charged surface: 210.194	Volume: 302.375
Hydrophobic surface: 533.67	Hydrophilic surface: 27.659

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.