MMsINC Database Search


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MMsINC code: MMs02088549

Type: Neutral
Formula: C₁₉H₁₉ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Nc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C19H19ClN4O/c20-14-4-3-5-15(12-14)23-8-10-24(11-9-23)19(25)22-18-13-21-17-7-2-1-6-16(17)18/h1-7,12-13,21H,8-11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.218 kcal/mol

Physical Properties
Molecular Weight: 354.841 g/mol	logS: -4.21698	SlogP: 4.1754	Reactive groups: 0

Topological Properties
Globularity: 0.0490202	Sterimol/B1: 2.55203	Sterimol/B2: 4.11146	Sterimol/B3: 4.40931
Sterimol/B4: 6.67697	Sterimol/L: 18.031

Surface and Volume Properties
Accessible surface: 603.215	Positive charged surface: 341.562	Negative charged surface: 255.809	Volume: 329.875
Hydrophobic surface: 513.03	Hydrophilic surface: 90.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.