MMsINC Database Search


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MMsINC code: MMs00989289

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C(Nc1nc(ccc1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H18ClN3O/c1-14-4-2-6-19(25-14)26-20(16-7-10-17(23)11-8-16)18-12-9-15-5-3-13-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,25,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.071 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.04453	SlogP: 5.59422	Reactive groups: 0

Topological Properties
Globularity: 0.160172	Sterimol/B1: 2.31407	Sterimol/B2: 3.8417	Sterimol/B3: 4.83317
Sterimol/B4: 10.4081	Sterimol/L: 16.2888

Surface and Volume Properties
Accessible surface: 630.975	Positive charged surface: 343.027	Negative charged surface: 282.259	Volume: 353.75
Hydrophobic surface: 554.584	Hydrophilic surface: 76.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.