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MMsINC code: MMs00858085

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1cc(C(N2CCCCC2)c2ccccc2)c(O)c2ncccc12

InChI:

InChI=1/C21H21ClN2O/c22-18-14-17(21(25)19-16(18)10-7-11-23-19)20(15-8-3-1-4-9-15)24-12-5-2-6-13-24/h1,3-4,7-11,14,20,25H,2,5-6,12-13H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8515 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -4.73926	SlogP: 5.2646	Reactive groups: 0

Topological Properties
Globularity: 0.178056	Sterimol/B1: 2.45491	Sterimol/B2: 3.80069	Sterimol/B3: 5.13651
Sterimol/B4: 9.68145	Sterimol/L: 14.5976

Surface and Volume Properties
Accessible surface: 574.636	Positive charged surface: 359.876	Negative charged surface: 209.893	Volume: 340.125
Hydrophobic surface: 523.707	Hydrophilic surface: 50.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00858086
CHEMDIV-ZINC00719392