MMsINC Database Search


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MMsINC code: MMs02308003

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1ccc(cc1)C1NC(COC1(O)c1ccc(Cl)cc1)CC

InChI:

InChI=1/C18H19Cl2NO2/c1-2-16-11-23-18(22,13-5-9-15(20)10-6-13)17(21-16)12-3-7-14(19)8-4-12/h3-10,16-17,21-22H,2,11H2,1H3/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.051 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -5.03574	SlogP: 4.6852	Reactive groups: 0

Topological Properties
Globularity: 0.326588	Sterimol/B1: 2.91687	Sterimol/B2: 3.73734	Sterimol/B3: 5.76035
Sterimol/B4: 7.89017	Sterimol/L: 13.0562

Surface and Volume Properties
Accessible surface: 546.913	Positive charged surface: 274.342	Negative charged surface: 272.571	Volume: 315.875
Hydrophobic surface: 474.942	Hydrophilic surface: 71.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.