MMsINC Database Search


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MMsINC code: MMs02696788

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1ccc(Nc2nc3c(n2C(CCC)C)cccc3)cc1

InChI:

InChI=1/C18H20ClN3/c1-3-6-13(2)22-17-8-5-4-7-16(17)21-18(22)20-15-11-9-14(19)10-12-15/h4-5,7-13H,3,6H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4233 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -6.02635	SlogP: 5.8899	Reactive groups: 0

Topological Properties
Globularity: 0.133176	Sterimol/B1: 2.30083	Sterimol/B2: 2.44875	Sterimol/B3: 5.67827
Sterimol/B4: 10.949	Sterimol/L: 14.1929

Surface and Volume Properties
Accessible surface: 574.265	Positive charged surface: 309.876	Negative charged surface: 264.388	Volume: 308.875
Hydrophobic surface: 510.784	Hydrophilic surface: 63.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.