MMsINC Database Search


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MMsINC code: MMs00245830

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)C(C)C)CCc1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-15(2)21(26)24(13-12-16-8-4-3-5-9-16)14-19-22-18-11-7-6-10-17(18)20(25)23-19/h3-11,15H,12-14H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9785 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.4983	SlogP: 3.18727	Reactive groups: 0

Topological Properties
Globularity: 0.192634	Sterimol/B1: 2.214	Sterimol/B2: 3.78434	Sterimol/B3: 5.17169
Sterimol/B4: 9.28373	Sterimol/L: 15.1333

Surface and Volume Properties
Accessible surface: 629.921	Positive charged surface: 381.194	Negative charged surface: 248.727	Volume: 351.625
Hydrophobic surface: 498.611	Hydrophilic surface: 131.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.