MMsINC Database Search


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MMsINC code: MMs00897801

Type: Neutral
Formula: C₂₁H₂₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC(=O)N(C1)C1CCCCCCC1

InChI:

InChI=1/C21H29ClN2O2/c22-18-10-8-16(9-11-18)12-13-23-21(26)17-14-20(25)24(15-17)19-6-4-2-1-3-5-7-19/h8-11,17,19H,1-7,12-15H2,(H,23,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7947 kcal/mol

Physical Properties
Molecular Weight: 376.928 g/mol	logS: -4.68217	SlogP: 3.96007	Reactive groups: 0

Topological Properties
Globularity: 0.0488641	Sterimol/B1: 2.89804	Sterimol/B2: 3.73217	Sterimol/B3: 4.29053
Sterimol/B4: 4.7654	Sterimol/L: 21.2351

Surface and Volume Properties
Accessible surface: 660.868	Positive charged surface: 417.859	Negative charged surface: 243.009	Volume: 369.875
Hydrophobic surface: 592.867	Hydrophilic surface: 68.001

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.