MMsINC Database Search


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MMsINC code: MMs01144484

Type: Neutral
Formula: C₁₉H₂₁ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCCCC)-c2n(ccc2)C)cc1

InChI:

InChI=1/C19H21ClN4O/c1-3-4-11-21-19(25)18-13-16(17-6-5-12-23(17)2)22-24(18)15-9-7-14(20)8-10-15/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)=59.3183 kcal/mol

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

Topological Properties
Globularity: 0.0330454	Sterimol/B1: 2.81722	Sterimol/B2: 3.14439	Sterimol/B3: 5.19137
Sterimol/B4: 10.7007	Sterimol/L: 16.6539

Surface and Volume Properties
Accessible surface: 646.959	Positive charged surface: 375.901	Negative charged surface: 271.058	Volume: 344.25
Hydrophobic surface: 552.21	Hydrophilic surface: 94.749

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.