MMsINC Database Search


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MMsINC code: MMs00844849

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H18ClN3/c1-15-2-9-19(10-3-15)25-14-24-20-12-18(8-11-21(20)25)23-13-16-4-6-17(22)7-5-16/h2-12,14,23H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4566 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -6.29502	SlogP: 5.86582	Reactive groups: 0

Topological Properties
Globularity: 0.036731	Sterimol/B1: 2.5368	Sterimol/B2: 3.44454	Sterimol/B3: 3.7314
Sterimol/B4: 6.66535	Sterimol/L: 21.0124

Surface and Volume Properties
Accessible surface: 628.926	Positive charged surface: 334.343	Negative charged surface: 294.582	Volume: 340
Hydrophobic surface: 581.08	Hydrophilic surface: 47.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.