MMsINC Database Search


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MMsINC code: MMs01148955

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(CC)C)-c1ccccc1OC

InChI:

InChI=1/C23H25ClN2O2/c1-5-15(2)25-23(27)19-14-21(17-10-12-18(24)13-11-17)26(16(19)3)20-8-6-7-9-22(20)28-4/h6-15H,5H2,1-4H3,(H,25,27)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.255 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -6.04153	SlogP: 5.64302	Reactive groups: 0

Topological Properties
Globularity: 0.135789	Sterimol/B1: 3.16363	Sterimol/B2: 5.93183	Sterimol/B3: 6.41892
Sterimol/B4: 6.60692	Sterimol/L: 15.8532

Surface and Volume Properties
Accessible surface: 678.109	Positive charged surface: 408.37	Negative charged surface: 269.739	Volume: 389.375
Hydrophobic surface: 603.666	Hydrophilic surface: 74.443

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.