MMsINC Database Search


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MMsINC code: MMs01001084

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)CCN(C)C)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.734 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.83227	SlogP: 3.7052	Reactive groups: 0

Topological Properties
Globularity: 0.110506	Sterimol/B1: 2.15657	Sterimol/B2: 3.30469	Sterimol/B3: 4.23226
Sterimol/B4: 9.34454	Sterimol/L: 15.5772

Surface and Volume Properties
Accessible surface: 582.514	Positive charged surface: 384.361	Negative charged surface: 192.72	Volume: 343.25
Hydrophobic surface: 540.378	Hydrophilic surface: 42.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01001085
CHEMDIV-ZINC06721484