MMsINC Database Search


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MMsINC code: MMs00017091

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₃O

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCNCCCl)c2cc1

InChI:

InChI=1/C19H21Cl2N3O/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.978 kcal/mol

Physical Properties
Molecular Weight: 378.303 g/mol	logS: -5.13522	SlogP: 4.6804	Reactive groups: 1

Topological Properties
Globularity: 0.0422879	Sterimol/B1: 2.46603	Sterimol/B2: 3.05967	Sterimol/B3: 3.44363
Sterimol/B4: 13.243	Sterimol/L: 17.1908

Surface and Volume Properties
Accessible surface: 658.843	Positive charged surface: 386.435	Negative charged surface: 262.341	Volume: 351
Hydrophobic surface: 510.888	Hydrophilic surface: 147.955

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00017092
ACROSORGANICS-ZINC04261995