MMsINC Database Search


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MMsINC code: MMs01887455

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1COc1ccc(cc1OC)CNCc1ncccc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-21-12-16(13-23-14-18-7-4-5-11-24-18)9-10-20(21)26-15-17-6-2-3-8-19(17)22/h2-12,23H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2929 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -4.39101	SlogP: 5.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0714038	Sterimol/B1: 2.28776	Sterimol/B2: 4.18886	Sterimol/B3: 4.4388
Sterimol/B4: 9.19785	Sterimol/L: 19.3787

Surface and Volume Properties
Accessible surface: 679.34	Positive charged surface: 431.547	Negative charged surface: 247.793	Volume: 355.375
Hydrophobic surface: 632.589	Hydrophilic surface: 46.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01887456
IBS-ZINC04622057