MMsINC Database Search


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MMsINC code: MMs02383340

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

OC(C(NCc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO/c23-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)22-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8726 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -4.45864	SlogP: 4.7085	Reactive groups: 0

Topological Properties
Globularity: 0.0792373	Sterimol/B1: 3.78989	Sterimol/B2: 3.87112	Sterimol/B3: 4.44691
Sterimol/B4: 6.51026	Sterimol/L: 16.3272

Surface and Volume Properties
Accessible surface: 563.266	Positive charged surface: 326.535	Negative charged surface: 236.731	Volume: 320.625
Hydrophobic surface: 523.018	Hydrophilic surface: 40.248

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

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

MMs02383341
NCID-ZINC04240661