MMsINC Database Search


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MMsINC code: MMs02642408

Type: Neutral
Formula: C₁₈H₁₅ClN₂O

SMILES:

Clc1c(C)c(\C=N\c2c3ncccc3ccc2)c(O)cc1C

InChI:

InChI=1/C18H15ClN2O/c1-11-9-16(22)14(12(2)17(11)19)10-21-15-7-3-5-13-6-4-8-20-18(13)15/h3-10,22H,1-2H3/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.203 kcal/mol

Physical Properties
Molecular Weight: 310.784 g/mol	logS: -4.59144	SlogP: 4.96124	Reactive groups: 0

Topological Properties
Globularity: 0.0478715	Sterimol/B1: 2.82942	Sterimol/B2: 3.71098	Sterimol/B3: 3.95243
Sterimol/B4: 5.82582	Sterimol/L: 15.7226

Surface and Volume Properties
Accessible surface: 545.138	Positive charged surface: 317.992	Negative charged surface: 220.914	Volume: 293.125
Hydrophobic surface: 485.297	Hydrophilic surface: 59.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.