MMsINC Database Search


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MMsINC code: MMs00252225

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)C2N(CCC2)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C18H24ClN3O2/c19-13-8-10-15(11-9-13)20-17(23)16-7-4-12-22(16)18(24)21-14-5-2-1-3-6-14/h8-11,14,16H,1-7,12H2,(H,20,23)(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.19 kcal/mol

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

Topological Properties
Globularity: 0.0904185	Sterimol/B1: 2.88133	Sterimol/B2: 4.76763	Sterimol/B3: 4.90472
Sterimol/B4: 7.1265	Sterimol/L: 16.9665

Surface and Volume Properties
Accessible surface: 621.059	Positive charged surface: 406.898	Negative charged surface: 214.16	Volume: 333.125
Hydrophobic surface: 567.391	Hydrophilic surface: 53.668

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.