MMsINC Database Search


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MMsINC code: MMs00797401

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)NC1CCCCCC1

InChI:

InChI=1/C16H21ClN2O2/c17-14-10-6-5-7-12(14)11-18-15(20)16(21)19-13-8-3-1-2-4-9-13/h5-7,10,13H,1-4,8-9,11H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8589 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -4.42423	SlogP: 3.0616	Reactive groups: 0

Topological Properties
Globularity: 0.0464627	Sterimol/B1: 2.26524	Sterimol/B2: 3.53536	Sterimol/B3: 4.51708
Sterimol/B4: 5.28474	Sterimol/L: 17.4831

Surface and Volume Properties
Accessible surface: 560.519	Positive charged surface: 338.468	Negative charged surface: 222.051	Volume: 295.25
Hydrophobic surface: 467.237	Hydrophilic surface: 93.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.