MMsINC Database Search


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MMsINC code: MMs03303845

Type: Neutral
Formula: C₂₁H₂₃ClN₂

SMILES:

Clc1ccc(cc1)-c1nc2c(n1CCC1CCCCC1)cccc2

InChI:

InChI=1/C21H23ClN2/c22-18-12-10-17(11-13-18)21-23-19-8-4-5-9-20(19)24(21)15-14-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7688 kcal/mol

Physical Properties
Molecular Weight: 338.882 g/mol	logS: -8.12158	SlogP: 6.5935	Reactive groups: 0

Topological Properties
Globularity: 0.0744476	Sterimol/B1: 2.62853	Sterimol/B2: 3.14928	Sterimol/B3: 3.70306
Sterimol/B4: 12.3841	Sterimol/L: 14.2106

Surface and Volume Properties
Accessible surface: 591.718	Positive charged surface: 342.958	Negative charged surface: 248.76	Volume: 341.25
Hydrophobic surface: 571.836	Hydrophilic surface: 19.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.