MMsINC Database Search


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MMsINC code: MMs02104148

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1CC(C)=C)C

InChI:

InChI=1/C18H18ClN3/c1-11(2)10-22-16-9-13(4)12(3)8-15(16)21-18(22)14-6-5-7-20-17(14)19/h5-9H,1,10H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7112 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -5.63268	SlogP: 5.21104	Reactive groups: 0

Topological Properties
Globularity: 0.0901027	Sterimol/B1: 2.70372	Sterimol/B2: 3.86749	Sterimol/B3: 4.15578
Sterimol/B4: 7.30558	Sterimol/L: 14.7977

Surface and Volume Properties
Accessible surface: 534.572	Positive charged surface: 300.659	Negative charged surface: 233.913	Volume: 306.125
Hydrophobic surface: 460.882	Hydrophilic surface: 73.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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.