MMsINC Database Search


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MMsINC code: MMs03332268

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

ClCCNCCNc1c2c(nc3c1cccc3)c(OC)ccc2

InChI:

InChI=1/C18H20ClN3O/c1-23-16-8-4-6-14-17(21-12-11-20-10-9-19)13-5-2-3-7-15(13)22-18(14)16/h2-8,20H,9-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.538 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -4.19916	SlogP: 3.6369	Reactive groups: 1

Topological Properties
Globularity: 0.0478918	Sterimol/B1: 2.53949	Sterimol/B2: 3.52974	Sterimol/B3: 3.85457
Sterimol/B4: 8.69052	Sterimol/L: 18.3983

Surface and Volume Properties
Accessible surface: 599.151	Positive charged surface: 384.389	Negative charged surface: 205.605	Volume: 317.75
Hydrophobic surface: 458.396	Hydrophilic surface: 140.755

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: no related molecules available.