MMsINC Database Search


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MMsINC code: MMs03827808

Type: Neutral
Formula: C₁₈H₂₂ClN₃

SMILES:

Clc1cc2nccc(N\N=C\3/CC(CC(C/3)C)(C)C)c2cc1

InChI:

InChI=1/C18H22ClN3/c1-12-8-14(11-18(2,3)10-12)21-22-16-6-7-20-17-9-13(19)4-5-15(16)17/h4-7,9,12H,8,10-11H2,1-3H3,(H,20,22)/b21-14+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4629 kcal/mol

Physical Properties
Molecular Weight: 315.848 g/mol	logS: -5.23774	SlogP: 5.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0511559	Sterimol/B1: 1.969	Sterimol/B2: 3.22094	Sterimol/B3: 3.90174
Sterimol/B4: 8.44408	Sterimol/L: 16.5573

Surface and Volume Properties
Accessible surface: 574.118	Positive charged surface: 345.643	Negative charged surface: 222.7	Volume: 314
Hydrophobic surface: 488.021	Hydrophilic surface: 86.097

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

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.