MMsINC Database Search


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MMsINC code: MMs00230339

Type: Ionized
Formula: C₂₁H₂₂NO+

SMILES:

OC1(CC[NH+](C1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO/c23-21(20-11-10-18-8-4-5-9-19(18)14-20)12-13-22(16-21)15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4436 kcal/mol

Physical Properties
Molecular Weight: 304.413 g/mol	logS: -5.02579	SlogP: 3.0941	Reactive groups: 0

Topological Properties
Globularity: 0.0412984	Sterimol/B1: 3.4178	Sterimol/B2: 3.76041	Sterimol/B3: 3.76172
Sterimol/B4: 4.6675	Sterimol/L: 18.8501

Surface and Volume Properties
Accessible surface: 575.182	Positive charged surface: 357.725	Negative charged surface: 207.694	Volume: 323.125
Hydrophobic surface: 523.95	Hydrophilic surface: 51.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00230338
ASINEX-ZINC01186361