MMsINC Database Search


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MMsINC code: MMs02364003

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C(=O)C1CC(CCC1N)C1c2c(-c3c1cccc3)cccc2)C

InChI:

InChI=1/C21H23NO2/c1-24-21(23)18-12-13(10-11-19(18)22)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20/h2-9,13,18-20H,10-12,22H2,1H3/t13-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3758 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.15664	SlogP: 3.7155	Reactive groups: 0

Topological Properties
Globularity: 0.162527	Sterimol/B1: 3.16009	Sterimol/B2: 4.44087	Sterimol/B3: 4.59168
Sterimol/B4: 7.42987	Sterimol/L: 13.4616

Surface and Volume Properties
Accessible surface: 550.8	Positive charged surface: 383.552	Negative charged surface: 160.716	Volume: 323.5
Hydrophobic surface: 483.489	Hydrophilic surface: 67.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02364004
NCID-ZINC01754622