MMsINC Database Search


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MMsINC code: MMs00111128

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CNC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O2/c24-23(25)20-13-11-18(12-14-20)16-22-21(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-14,21-22H,15-16H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2434 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.51288	SlogP: 5.03027	Reactive groups: 0

Topological Properties
Globularity: 0.108638	Sterimol/B1: 2.46053	Sterimol/B2: 3.30102	Sterimol/B3: 3.50048
Sterimol/B4: 11.0937	Sterimol/L: 14.8443

Surface and Volume Properties
Accessible surface: 601.505	Positive charged surface: 306.593	Negative charged surface: 294.912	Volume: 333.875
Hydrophobic surface: 512.432	Hydrophilic surface: 89.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00111129
ASINEX-ZINC00292677