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MMsINC code: MMs01716814

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(C(N(Cc1ccccc1C)C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H24N2O/c1-14-9-5-6-10-17(14)13-23(4)16(3)21(24)20-15(2)22-19-12-8-7-11-18(19)20/h5-12,16,22H,13H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.224 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.76	SlogP: 4.75434	Reactive groups: 0

Topological Properties
Globularity: 0.0439383	Sterimol/B1: 2.53334	Sterimol/B2: 3.37365	Sterimol/B3: 3.55069
Sterimol/B4: 7.75993	Sterimol/L: 17.1993

Surface and Volume Properties
Accessible surface: 575.073	Positive charged surface: 340.586	Negative charged surface: 230.597	Volume: 337
Hydrophobic surface: 502.916	Hydrophilic surface: 72.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01716815
ENAMINE-ZINC06949187