MMsINC Database Search


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MMsINC code: MMs00334328

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1COc1ccc(cc1OC)CNCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6168 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -4.23809	SlogP: 5.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0652854	Sterimol/B1: 2.3218	Sterimol/B2: 4.16853	Sterimol/B3: 4.17808
Sterimol/B4: 9.13333	Sterimol/L: 19.1225

Surface and Volume Properties
Accessible surface: 673.499	Positive charged surface: 436.828	Negative charged surface: 236.671	Volume: 359.125
Hydrophobic surface: 624.412	Hydrophilic surface: 49.087

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

MMs00334329
ASINEX-ZINC04413561