MMsINC Database Search


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MMsINC code: MMs02094633

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ncc(cc1)-c1nc2cc(C)c(cc2n1Cc1ccccc1)C

InChI:

InChI=1/C21H18ClN3/c1-14-10-18-19(11-15(14)2)25(13-16-6-4-3-5-7-16)21(24-18)17-8-9-20(22)23-12-17/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3841 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -6.8874	SlogP: 5.68324	Reactive groups: 0

Topological Properties
Globularity: 0.106842	Sterimol/B1: 2.68691	Sterimol/B2: 3.5401	Sterimol/B3: 4.40961
Sterimol/B4: 7.52428	Sterimol/L: 15.8822

Surface and Volume Properties
Accessible surface: 584.377	Positive charged surface: 306.317	Negative charged surface: 278.06	Volume: 336.125
Hydrophobic surface: 531.884	Hydrophilic surface: 52.493

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.