MMsINC Database Search


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MMsINC code: MMs00252379

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)N2CCCC2C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C18H24ClN3O2/c19-13-8-10-15(11-9-13)21-18(24)22-12-4-7-16(22)17(23)20-14-5-2-1-3-6-14/h8-11,14,16H,1-7,12H2,(H,20,23)(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3354 kcal/mol

Physical Properties
Molecular Weight: 349.862 g/mol	logS: -4.25258	SlogP: 3.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0659614	Sterimol/B1: 2.33434	Sterimol/B2: 4.5191	Sterimol/B3: 5.56711
Sterimol/B4: 7.4862	Sterimol/L: 16.3024

Surface and Volume Properties
Accessible surface: 616.153	Positive charged surface: 401.275	Negative charged surface: 214.877	Volume: 332.625
Hydrophobic surface: 563.123	Hydrophilic surface: 53.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.