MMsINC Database Search


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MMsINC code: MMs00598646

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H18ClN3O/c18-15-6-4-14(5-7-15)13-17(22)21-11-9-20(10-12-21)16-3-1-2-8-19-16/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.985 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.14449	SlogP: 2.62627	Reactive groups: 0

Topological Properties
Globularity: 0.0735245	Sterimol/B1: 2.40976	Sterimol/B2: 3.27362	Sterimol/B3: 4.67465
Sterimol/B4: 5.15103	Sterimol/L: 18.685

Surface and Volume Properties
Accessible surface: 563.704	Positive charged surface: 356.322	Negative charged surface: 207.382	Volume: 299.375
Hydrophobic surface: 517.481	Hydrophilic surface: 46.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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.