MMsINC Database Search


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MMsINC code: MMs02155481

Type: Neutral
Formula: C₂₃H₂₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(NC(=O)c2ccc(cc2)C(C)(C)C)CC1

InChI:

InChI=1/C23H27ClN2O2/c1-23(2,3)18-8-4-16(5-9-18)21(27)25-20-12-14-26(15-13-20)22(28)17-6-10-19(24)11-7-17/h4-11,20H,12-15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2792 kcal/mol

Physical Properties
Molecular Weight: 398.934 g/mol	logS: -6.67174	SlogP: 4.6721	Reactive groups: 0

Topological Properties
Globularity: 0.0613597	Sterimol/B1: 3.59038	Sterimol/B2: 4.46497	Sterimol/B3: 4.60518
Sterimol/B4: 6.15696	Sterimol/L: 20.4185

Surface and Volume Properties
Accessible surface: 683.592	Positive charged surface: 397.76	Negative charged surface: 285.832	Volume: 389.5
Hydrophobic surface: 564.424	Hydrophilic surface: 119.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.