MMsINC Database Search


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MMsINC code: MMs00269183

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(nc1CCCO)cccc2

InChI:

InChI=1/C17H16Cl2N2O/c18-13-8-7-12(10-14(13)19)11-21-16-5-2-1-4-15(16)20-17(21)6-3-9-22/h1-2,4-5,7-8,10,22H,3,6,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3361 kcal/mol

Physical Properties
Molecular Weight: 335.234 g/mol	logS: -4.80115	SlogP: 4.58267	Reactive groups: 0

Topological Properties
Globularity: 0.124531	Sterimol/B1: 2.25435	Sterimol/B2: 3.02869	Sterimol/B3: 4.14903
Sterimol/B4: 10.9738	Sterimol/L: 13.7256

Surface and Volume Properties
Accessible surface: 560.81	Positive charged surface: 279.935	Negative charged surface: 280.875	Volume: 305.625
Hydrophobic surface: 473.237	Hydrophilic surface: 87.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.