MMsINC Database Search


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MMsINC code: MMs01945813

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)-c1cc-2n(c1)CCc1c-2cc2OCCCOc2c1

InChI:

InChI=1/C21H18ClNO2/c22-17-4-2-14(3-5-17)16-10-19-18-12-21-20(24-8-1-9-25-21)11-15(18)6-7-23(19)13-16/h2-5,10-13H,1,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.035 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -5.9132	SlogP: 5.45927	Reactive groups: 0

Topological Properties
Globularity: 0.0219822	Sterimol/B1: 2.67588	Sterimol/B2: 3.168	Sterimol/B3: 3.26436
Sterimol/B4: 7.02232	Sterimol/L: 18.4568

Surface and Volume Properties
Accessible surface: 586.976	Positive charged surface: 347.172	Negative charged surface: 239.804	Volume: 327.5
Hydrophobic surface: 545.345	Hydrophilic surface: 41.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.