MMsINC Database Search


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MMsINC code: MMs01184351

Type: Neutral
Formula: C₁₇H₂₂ClN₃

SMILES:

Clc1ccccc1Cn1ccnc1CNC1CCCCC1

InChI:

InChI=1/C17H22ClN3/c18-16-9-5-4-6-14(16)13-21-11-10-19-17(21)12-20-15-7-2-1-3-8-15/h4-6,9-11,15,20H,1-3,7-8,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.282 kcal/mol

Physical Properties
Molecular Weight: 303.837 g/mol	logS: -3.42876	SlogP: 4.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0783714	Sterimol/B1: 2.36245	Sterimol/B2: 2.77486	Sterimol/B3: 4.31859
Sterimol/B4: 8.59897	Sterimol/L: 14.6964

Surface and Volume Properties
Accessible surface: 540.34	Positive charged surface: 351.762	Negative charged surface: 188.578	Volume: 304.875
Hydrophobic surface: 483.264	Hydrophilic surface: 57.076

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

MMs01184353
COMGENEX-ZINC06689247