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MMsINC code: MMs01589016

Type: Neutral
Formula: C₂₁H₂₆ClN₃O₂

SMILES:

Clc1cc(NC(C(=O)N2CCN(CC2)Cc2ccccc2)C)ccc1OC

InChI:

InChI=1/C21H26ClN3O2/c1-16(23-18-8-9-20(27-2)19(22)14-18)21(26)25-12-10-24(11-13-25)15-17-6-4-3-5-7-17/h3-9,14,16,23H,10-13,15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.024 kcal/mol

Physical Properties
Molecular Weight: 387.911 g/mol	logS: -4.17443	SlogP: 3.7598	Reactive groups: 0

Topological Properties
Globularity: 0.046453	Sterimol/B1: 1.969	Sterimol/B2: 4.23929	Sterimol/B3: 5.4887
Sterimol/B4: 6.40459	Sterimol/L: 19.0931

Surface and Volume Properties
Accessible surface: 667.494	Positive charged surface: 436.489	Negative charged surface: 231.005	Volume: 376.375
Hydrophobic surface: 595.176	Hydrophilic surface: 72.318

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01589017
ENAMINE-ZINC05119491