MMsINC Database Search


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MMsINC code: MMs00112134

Type: Neutral
Formula: C₁₇H₂₁ClN₂O

SMILES:

Clc1ccccc1-c1nc(on1)C1CCC(CC1)CCC

InChI:

InChI=1/C17H21ClN2O/c1-2-5-12-8-10-13(11-9-12)17-19-16(20-21-17)14-6-3-4-7-15(14)18/h3-4,6-7,12-13H,2,5,8-11H2,1H3/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7004 kcal/mol

Physical Properties
Molecular Weight: 304.821 g/mol	logS: -7.47131	SlogP: 5.4639	Reactive groups: 0

Topological Properties
Globularity: 0.0462719	Sterimol/B1: 2.80522	Sterimol/B2: 3.87223	Sterimol/B3: 4.32479
Sterimol/B4: 4.58514	Sterimol/L: 18.8696

Surface and Volume Properties
Accessible surface: 562.736	Positive charged surface: 347.174	Negative charged surface: 215.562	Volume: 297.375
Hydrophobic surface: 501.756	Hydrophilic surface: 60.98

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.