MMsINC Database Search


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MMsINC code: MMs00760999

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1ccccc1N1CCN(CC1)C(=O)CC

InChI:

InChI=1/C21H24ClN3O3/c1-2-21(27)25-13-11-24(12-14-25)18-9-5-4-8-17(18)23-20(26)15-28-19-10-6-3-7-16(19)22/h3-10H,2,11-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.751 kcal/mol

Physical Properties
Molecular Weight: 401.894 g/mol	logS: -4.51794	SlogP: 3.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0560713	Sterimol/B1: 2.25656	Sterimol/B2: 3.17079	Sterimol/B3: 4.60119
Sterimol/B4: 10.2752	Sterimol/L: 18.7629

Surface and Volume Properties
Accessible surface: 683.141	Positive charged surface: 423.335	Negative charged surface: 259.805	Volume: 378.875
Hydrophobic surface: 583.297	Hydrophilic surface: 99.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.