MMsINC Database Search


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MMsINC code: MMs03546609

Type: Neutral
Formula: C₁₈H₂₄ClN₃

SMILES:

ClCCNCCCNc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C18H24ClN3/c19-10-13-20-11-5-12-21-18-14-6-1-3-8-16(14)22-17-9-4-2-7-15(17)18/h1,3,6,8,20H,2,4-5,7,9-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0434 kcal/mol

Physical Properties
Molecular Weight: 317.864 g/mol	logS: -3.59268	SlogP: 3.74394	Reactive groups: 1

Topological Properties
Globularity: 0.0536525	Sterimol/B1: 2.53055	Sterimol/B2: 2.89567	Sterimol/B3: 3.60025
Sterimol/B4: 9.67157	Sterimol/L: 16.9843

Surface and Volume Properties
Accessible surface: 600.945	Positive charged surface: 402.738	Negative charged surface: 193.952	Volume: 320.125
Hydrophobic surface: 476.74	Hydrophilic surface: 124.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03546610
PUBCHEM-ZINC06117597