MMsINC Database Search


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MMsINC code: MMs02408579

Type: Neutral
Formula: C₂₆H₂₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C1N(CCCN1Cc1ccc(OC)cc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C26H29ClN2O2/c1-30-24-12-4-20(5-13-24)18-28-16-3-17-29(19-21-6-14-25(31-2)15-7-21)26(28)22-8-10-23(27)11-9-22/h4-15,26H,3,16-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0069 kcal/mol

Physical Properties
Molecular Weight: 436.983 g/mol	logS: -5.75641	SlogP: 6.3922	Reactive groups: 0

Topological Properties
Globularity: 0.165075	Sterimol/B1: 2.84223	Sterimol/B2: 3.03361	Sterimol/B3: 6.04408
Sterimol/B4: 9.83157	Sterimol/L: 19.0692

Surface and Volume Properties
Accessible surface: 721.511	Positive charged surface: 483.204	Negative charged surface: 238.307	Volume: 434.25
Hydrophobic surface: 691.756	Hydrophilic surface: 29.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.