MMsINC Database Search


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MMsINC code: MMs00872691

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂

SMILES:

Clc1ccc(NC(=O)N2c3c(cc(OCC)cc3)C(CC2(C)C)C)cc1

InChI:

InChI=1/C21H25ClN2O2/c1-5-26-17-10-11-19-18(12-17)14(2)13-21(3,4)24(19)20(25)23-16-8-6-15(22)7-9-16/h6-12,14H,5,13H2,1-4H3,(H,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.626 kcal/mol

Physical Properties
Molecular Weight: 372.896 g/mol	logS: -5.81322	SlogP: 6.063	Reactive groups: 0

Topological Properties
Globularity: 0.0688151	Sterimol/B1: 2.56629	Sterimol/B2: 3.74123	Sterimol/B3: 3.89109
Sterimol/B4: 9.48419	Sterimol/L: 16.4494

Surface and Volume Properties
Accessible surface: 629.209	Positive charged surface: 369.297	Negative charged surface: 259.912	Volume: 358.125
Hydrophobic surface: 528.902	Hydrophilic surface: 100.307

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.