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MMsINC code: MMs00075841

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)Cc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C20H21N3O/c24-20(16-6-2-1-3-7-16)23-12-10-22(11-13-23)15-17-14-21-19-9-5-4-8-18(17)19/h1-9,14,21H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9911 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.52955	SlogP: 3.3923	Reactive groups: 0

Topological Properties
Globularity: 0.110039	Sterimol/B1: 2.37806	Sterimol/B2: 3.63361	Sterimol/B3: 4.42552
Sterimol/B4: 7.02464	Sterimol/L: 16.2459

Surface and Volume Properties
Accessible surface: 582.431	Positive charged surface: 369.734	Negative charged surface: 208.787	Volume: 322.625
Hydrophobic surface: 499.698	Hydrophilic surface: 82.733

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

MMs00075842
ASINEX-ZINC00105496