MMsINC Database Search


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MMsINC code: MMs01752066

Type: Neutral
Formula: C₁₈H₁₉ClN₄

SMILES:

Clc1cc2c3ncnc(NCCC=4CCCCC=4)c3[nH]c2cc1

InChI:

InChI=1/C18H19ClN4/c19-13-6-7-15-14(10-13)16-17(23-15)18(22-11-21-16)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11,23H,1-3,5,8-9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0243 kcal/mol

Physical Properties
Molecular Weight: 326.831 g/mol	logS: -5.20248	SlogP: 5.0669	Reactive groups: 0

Topological Properties
Globularity: 0.034844	Sterimol/B1: 2.97751	Sterimol/B2: 3.36406	Sterimol/B3: 3.59395
Sterimol/B4: 6.70969	Sterimol/L: 19.6572

Surface and Volume Properties
Accessible surface: 587.684	Positive charged surface: 372.046	Negative charged surface: 209.828	Volume: 312.375
Hydrophobic surface: 471.736	Hydrophilic surface: 115.948

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.