MMsINC Database Search


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MMsINC code: MMs00065628

Type: Neutral
Formula: C₁₅H₂₁ClN₂O

SMILES:

Clc1ccc(NC(=O)CCN2CCC(CC2)C)cc1

InChI:

InChI=1/C15H21ClN2O/c1-12-6-9-18(10-7-12)11-8-15(19)17-14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3113 kcal/mol

Physical Properties
Molecular Weight: 280.799 g/mol	logS: -3.37044	SlogP: 3.4005	Reactive groups: 0

Topological Properties
Globularity: 0.0259405	Sterimol/B1: 3.02562	Sterimol/B2: 3.128	Sterimol/B3: 3.3555
Sterimol/B4: 4.4431	Sterimol/L: 18.7416

Surface and Volume Properties
Accessible surface: 538.107	Positive charged surface: 354.5	Negative charged surface: 183.607	Volume: 276.25
Hydrophobic surface: 473.268	Hydrophilic surface: 64.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00065629
ASINEX-ZINC00052803