MMsINC Database Search


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MMsINC code: MMs02371599

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(CN1CCN(CC1)C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H23N3O/c1-23-11-13-24(14-12-23)15-19(25)20-17-9-5-6-10-18(17)22-21(20)16-7-3-2-4-8-16/h2-10,22H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.581 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.31949	SlogP: 3.265	Reactive groups: 0

Topological Properties
Globularity: 0.0494807	Sterimol/B1: 3.00269	Sterimol/B2: 3.39575	Sterimol/B3: 6.6887
Sterimol/B4: 7.19495	Sterimol/L: 15.3271

Surface and Volume Properties
Accessible surface: 591.451	Positive charged surface: 412.67	Negative charged surface: 173.676	Volume: 337.75
Hydrophobic surface: 550.025	Hydrophilic surface: 41.426

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02371600
NCID-ZINC01850183