MMsINC Database Search


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MMsINC code: MMs02113334

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1Cc1ccc(Cl)cc1)C

InChI:

InChI=1/C21H17Cl2N3/c1-13-10-18-19(11-14(13)2)26(12-15-5-7-16(22)8-6-15)21(25-18)17-4-3-9-24-20(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)=91.5686 kcal/mol

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

Topological Properties
Globularity: 0.1229	Sterimol/B1: 3.14583	Sterimol/B2: 3.95561	Sterimol/B3: 4.55676
Sterimol/B4: 8.63758	Sterimol/L: 14.6998

Surface and Volume Properties
Accessible surface: 599.941	Positive charged surface: 293.564	Negative charged surface: 306.377	Volume: 351.125
Hydrophobic surface: 557.115	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.