MMsINC Database Search


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MMsINC code: MMs00895433

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1N(CCc2ccccc2)C(=O)CC1

InChI:

InChI=1/C21H23ClN2O2/c22-18-8-6-17(7-9-18)12-14-23-21(26)19-10-11-20(25)24(19)15-13-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2004 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.45525	SlogP: 3.23234	Reactive groups: 0

Topological Properties
Globularity: 0.0471592	Sterimol/B1: 2.52159	Sterimol/B2: 3.21995	Sterimol/B3: 3.53847
Sterimol/B4: 10.6109	Sterimol/L: 17.7924

Surface and Volume Properties
Accessible surface: 667.857	Positive charged surface: 373.512	Negative charged surface: 294.345	Volume: 364.5
Hydrophobic surface: 596.824	Hydrophilic surface: 71.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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.