MMsINC Database Search


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MMsINC code: MMs02696816

Type: Neutral
Formula: C₁₉H₂₀ClN₃

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NC1CCCC1)cccc2

InChI:

InChI=1/C19H20ClN3/c20-15-11-9-14(10-12-15)13-23-18-8-4-3-7-17(18)22-19(23)21-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9937 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -5.5549	SlogP: 5.3589	Reactive groups: 0

Topological Properties
Globularity: 0.106232	Sterimol/B1: 2.35684	Sterimol/B2: 3.05409	Sterimol/B3: 4.4902
Sterimol/B4: 11.0204	Sterimol/L: 13.2875

Surface and Volume Properties
Accessible surface: 575.885	Positive charged surface: 328.57	Negative charged surface: 247.315	Volume: 322.5
Hydrophobic surface: 541.53	Hydrophilic surface: 34.355

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.