MMsINC Database Search


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MMsINC code: MMs01370546

Type: Neutral
Formula: C₁₉H₂₄ClN₃O

SMILES:

Clc1cccc(NCC(=O)Nc2ccc(N(CC)CC)cc2)c1C

InChI:

InChI=1/C19H24ClN3O/c1-4-23(5-2)16-11-9-15(10-12-16)22-19(24)13-21-18-8-6-7-17(20)14(18)3/h6-12,21H,4-5,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.217 kcal/mol

Physical Properties
Molecular Weight: 345.874 g/mol	logS: -4.65436	SlogP: 4.54522	Reactive groups: 0

Topological Properties
Globularity: 0.0177209	Sterimol/B1: 2.50955	Sterimol/B2: 2.7455	Sterimol/B3: 3.34736
Sterimol/B4: 6.60902	Sterimol/L: 19.2288

Surface and Volume Properties
Accessible surface: 629.333	Positive charged surface: 385.335	Negative charged surface: 243.998	Volume: 345.875
Hydrophobic surface: 517.826	Hydrophilic surface: 111.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.