MMsINC Database Search


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MMsINC code: MMs01422582

Type: Neutral
Formula: C₂₀H₂₄ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)COc1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H24ClNO2/c1-3-15(2)17-6-10-19(11-7-17)24-14-20(23)22-13-12-16-4-8-18(21)9-5-16/h4-11,15H,3,12-14H2,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4298 kcal/mol

Physical Properties
Molecular Weight: 345.87 g/mol	logS: -6.19107	SlogP: 4.59117	Reactive groups: 0

Topological Properties
Globularity: 0.0313294	Sterimol/B1: 2.38461	Sterimol/B2: 2.94262	Sterimol/B3: 4.23966
Sterimol/B4: 5.43478	Sterimol/L: 22.8104

Surface and Volume Properties
Accessible surface: 663.698	Positive charged surface: 390.438	Negative charged surface: 273.26	Volume: 349.75
Hydrophobic surface: 560.891	Hydrophilic surface: 102.807

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.