MMsINC Database Search


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MMsINC code: MMs01117236

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)CC1CCCCC1

InChI:

InChI=1/C15H19ClN2O2/c16-13-8-4-7-12(10-13)15(20)18-17-14(19)9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6269 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -5.23298	SlogP: 3.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0249236	Sterimol/B1: 2.98703	Sterimol/B2: 3.31984	Sterimol/B3: 3.70587
Sterimol/B4: 5.75008	Sterimol/L: 16.9982

Surface and Volume Properties
Accessible surface: 537.993	Positive charged surface: 315.179	Negative charged surface: 222.814	Volume: 277.75
Hydrophobic surface: 447.792	Hydrophilic surface: 90.201

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.