MMsINC Database Search


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MMsINC code: MMs03619912

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1)CNC(=O)CNC(=O)C1CCCCC1

InChI:

InChI=1/C16H21ClN2O2/c17-14-8-4-5-12(9-14)10-18-15(20)11-19-16(21)13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-11H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.184 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -4.29239	SlogP: 2.9191	Reactive groups: 0

Topological Properties
Globularity: 0.0381416	Sterimol/B1: 2.32758	Sterimol/B2: 3.19977	Sterimol/B3: 4.60424
Sterimol/B4: 5.02422	Sterimol/L: 18.6685

Surface and Volume Properties
Accessible surface: 580.722	Positive charged surface: 363.085	Negative charged surface: 217.637	Volume: 294
Hydrophobic surface: 486.273	Hydrophilic surface: 94.449

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.