MMsINC Database Search


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MMsINC code: MMs01872503

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O1CCN(CC1)c1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C21H23N3O/c1-15-4-3-5-19-20(14-16(2)22-21(15)19)23-17-6-8-18(9-7-17)24-10-12-25-13-11-24/h3-9,14H,10-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.124 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.28649	SlogP: 4.43184	Reactive groups: 0

Topological Properties
Globularity: 0.0263992	Sterimol/B1: 2.89008	Sterimol/B2: 3.41195	Sterimol/B3: 4.3916
Sterimol/B4: 5.88785	Sterimol/L: 17.8448

Surface and Volume Properties
Accessible surface: 602.768	Positive charged surface: 419.245	Negative charged surface: 178.583	Volume: 337.625
Hydrophobic surface: 557.163	Hydrophilic surface: 45.605

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.