MMsINC Database Search


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MMsINC code: MMs03876715

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1ccccc1Nc1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C18H20ClN3/c1-2-3-8-13-22-17-12-7-6-11-16(17)21-18(22)20-15-10-5-4-9-14(15)19/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5808 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -6.21436	SlogP: 5.8899	Reactive groups: 0

Topological Properties
Globularity: 0.0596147	Sterimol/B1: 2.54145	Sterimol/B2: 3.68287	Sterimol/B3: 3.99506
Sterimol/B4: 9.45791	Sterimol/L: 15.1396

Surface and Volume Properties
Accessible surface: 584.757	Positive charged surface: 342.199	Negative charged surface: 242.558	Volume: 311.625
Hydrophobic surface: 539.894	Hydrophilic surface: 44.863

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

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Ions/Tautomers related molecules: no related molecules available.