MMsINC Database Search


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MMsINC code: MMs00968505

Type: Neutral
Formula: C₂₁H₂₁ClN₂

SMILES:

Clc1cc2c(nc3c(CCCC3)c2Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C21H21ClN2/c1-2-14-7-10-16(11-8-14)23-21-17-5-3-4-6-19(17)24-20-12-9-15(22)13-18(20)21/h7-13H,2-6H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.997 kcal/mol

Physical Properties
Molecular Weight: 336.866 g/mol	logS: -6.40598	SlogP: 6.07291	Reactive groups: 0

Topological Properties
Globularity: 0.138368	Sterimol/B1: 2.61357	Sterimol/B2: 4.50181	Sterimol/B3: 5.25083
Sterimol/B4: 8.72324	Sterimol/L: 14.1291

Surface and Volume Properties
Accessible surface: 591.152	Positive charged surface: 357.456	Negative charged surface: 230.986	Volume: 333.75
Hydrophobic surface: 534.826	Hydrophilic surface: 56.326

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.