MMsINC Database Search


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MMsINC code: MMs02113337

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1Cc1cc(Cl)ccc1)C

InChI:

InChI=1/C21H17Cl2N3/c1-13-9-18-19(10-14(13)2)26(12-15-5-3-6-16(22)11-15)21(25-18)17-7-4-8-24-20(17)23/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9776 kcal/mol

Physical Properties
Molecular Weight: 382.294 g/mol	logS: -7.62169	SlogP: 6.33664	Reactive groups: 0

Topological Properties
Globularity: 0.120175	Sterimol/B1: 2.98518	Sterimol/B2: 3.97406	Sterimol/B3: 4.50276
Sterimol/B4: 8.69471	Sterimol/L: 14.7227

Surface and Volume Properties
Accessible surface: 601.656	Positive charged surface: 295.402	Negative charged surface: 306.254	Volume: 351.625
Hydrophobic surface: 558.83	Hydrophilic surface: 42.826

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.