MMsINC Database Search


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MMsINC code: MMs03407582

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)NCCC)C

InChI:

InChI=1/C21H23N3O/c1-5-9-22-21-19-13(3)18-16-11-14(25-4)6-7-17(16)24-20(18)12(2)15(19)8-10-23-21/h6-8,10-11,24H,5,9H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.755 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.46267	SlogP: 5.31664	Reactive groups: 0

Topological Properties
Globularity: 0.0138693	Sterimol/B1: 2.43576	Sterimol/B2: 2.60313	Sterimol/B3: 2.94907
Sterimol/B4: 9.43556	Sterimol/L: 15.7565

Surface and Volume Properties
Accessible surface: 586.943	Positive charged surface: 404.686	Negative charged surface: 160.65	Volume: 338.125
Hydrophobic surface: 519.312	Hydrophilic surface: 67.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.