MMsINC Database Search


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MMsINC code: MMs01163819

Type: Neutral
Formula: C₁₉H₂₁ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCCCC)-c1n(ccc1)C

InChI:

InChI=1/C19H21ClN4O/c1-3-4-11-21-19(25)18-13-15(17-10-7-12-23(17)2)22-24(18)16-9-6-5-8-14(16)20/h5-10,12-13H,3-4,11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4236 kcal/mol

Physical Properties
Molecular Weight: 356.857 g/mol	logS: -4.31754	SlogP: 4.4203	Reactive groups: 0

Topological Properties
Globularity: 0.039037	Sterimol/B1: 3.42557	Sterimol/B2: 3.88742	Sterimol/B3: 4.01215
Sterimol/B4: 6.4483	Sterimol/L: 17.7871

Surface and Volume Properties
Accessible surface: 618.199	Positive charged surface: 367.016	Negative charged surface: 251.182	Volume: 344.625
Hydrophobic surface: 521.573	Hydrophilic surface: 96.626

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

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Ions/Tautomers related molecules: no related molecules available.