MMsINC Database Search


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MMsINC code: MMs01948506

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NC1CCCCC1)Cc1ccncc1

InChI:

InChI=1/C21H23N3O2/c25-20(23-17-6-2-1-3-7-17)18-8-4-5-16-14-24(21(26)19(16)18)13-15-9-11-22-12-10-15/h4-5,8-12,17H,1-3,6-7,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8916 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.67445	SlogP: 3.8329	Reactive groups: 0

Topological Properties
Globularity: 0.0698706	Sterimol/B1: 2.46887	Sterimol/B2: 3.13685	Sterimol/B3: 4.35782
Sterimol/B4: 9.40027	Sterimol/L: 17.292

Surface and Volume Properties
Accessible surface: 616.243	Positive charged surface: 458.773	Negative charged surface: 157.47	Volume: 345.125
Hydrophobic surface: 539.555	Hydrophilic surface: 76.688

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.