MMsINC Database Search


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MMsINC code: MMs02531173

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₂

SMILES:

Clc1ccccc1CN1CCN(CC(=O)NC2CCCCCC2)C1=O

InChI:

InChI=1/C19H26ClN3O2/c20-17-10-6-5-7-15(17)13-22-11-12-23(19(22)25)14-18(24)21-16-8-3-1-2-4-9-16/h5-7,10,16H,1-4,8-9,11-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3039 kcal/mol

Physical Properties
Molecular Weight: 363.889 g/mol	logS: -4.20231	SlogP: 3.683	Reactive groups: 0

Topological Properties
Globularity: 0.0717585	Sterimol/B1: 3.70638	Sterimol/B2: 3.86807	Sterimol/B3: 4.39366
Sterimol/B4: 4.48519	Sterimol/L: 18.7301

Surface and Volume Properties
Accessible surface: 624.97	Positive charged surface: 441.765	Negative charged surface: 183.206	Volume: 349.25
Hydrophobic surface: 561.336	Hydrophilic surface: 63.634

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: no related molecules available.