MMsINC Database Search


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MMsINC code: MMs01675890

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O

SMILES:

Clc1cc(C)c(OCCCc2[nH]c3c(n2)cc(Cl)cc3)cc1

InChI:

InChI=1/C17H16Cl2N2O/c1-11-9-12(18)5-7-16(11)22-8-2-3-17-20-14-6-4-13(19)10-15(14)21-17/h4-7,9-10H,2-3,8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9627 kcal/mol

Physical Properties
Molecular Weight: 335.234 g/mol	logS: -5.34697	SlogP: 5.18969	Reactive groups: 0

Topological Properties
Globularity: 0.0277847	Sterimol/B1: 2.19696	Sterimol/B2: 2.56428	Sterimol/B3: 3.75153
Sterimol/B4: 6.46246	Sterimol/L: 19.7798

Surface and Volume Properties
Accessible surface: 597.586	Positive charged surface: 311.216	Negative charged surface: 286.37	Volume: 304.625
Hydrophobic surface: 554.535	Hydrophilic surface: 43.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.