MMsINC Database Search


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MMsINC code: MMs02662443

Type: Neutral
Formula: C₁₇H₂₁ClN₂

SMILES:

Clc1ccc(NCc2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H21ClN2/c1-3-20(4-2)17-11-5-14(6-12-17)13-19-16-9-7-15(18)8-10-16/h5-12,19H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0486 kcal/mol

Physical Properties
Molecular Weight: 288.822 g/mol	logS: -4.26536	SlogP: 5.0647	Reactive groups: 0

Topological Properties
Globularity: 0.0584999	Sterimol/B1: 2.15474	Sterimol/B2: 3.22871	Sterimol/B3: 3.49656
Sterimol/B4: 6.72716	Sterimol/L: 17.6594

Surface and Volume Properties
Accessible surface: 561.232	Positive charged surface: 328.996	Negative charged surface: 232.235	Volume: 296.875
Hydrophobic surface: 484.562	Hydrophilic surface: 76.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.