MMsINC Database Search


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MMsINC code: MMs01718679

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CNC(=O)c1nccc(N2CCCC2)c1

InChI:

InChI=1/C17H18ClN3O/c18-14-5-3-13(4-6-14)12-20-17(22)16-11-15(7-8-19-16)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.904 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.40777	SlogP: 3.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0475656	Sterimol/B1: 2.47961	Sterimol/B2: 3.53801	Sterimol/B3: 5.02755
Sterimol/B4: 5.10834	Sterimol/L: 18.6236

Surface and Volume Properties
Accessible surface: 577.325	Positive charged surface: 361.304	Negative charged surface: 216.02	Volume: 298.875
Hydrophobic surface: 494.722	Hydrophilic surface: 82.603

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.