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MMsINC code: MMs00061646

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(C)c1ccc(cc1)CN1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H25N3O/c1-25-19-8-6-17(7-9-19)15-23-10-12-24(13-11-23)16-18-14-22-21-5-3-2-4-20(18)21/h2-9,14,22H,10-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2886 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -3.41124	SlogP: 4.0271	Reactive groups: 0

Topological Properties
Globularity: 0.0898475	Sterimol/B1: 2.02453	Sterimol/B2: 3.94565	Sterimol/B3: 4.26668
Sterimol/B4: 8.04218	Sterimol/L: 17.3156

Surface and Volume Properties
Accessible surface: 625.379	Positive charged surface: 454.621	Negative charged surface: 166.231	Volume: 346.25
Hydrophobic surface: 559.19	Hydrophilic surface: 66.189

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

MMs00061647
ASINEX-ZINC00036472