MMsINC Database Search


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MMsINC code: MMs02677067

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

OC(C(NC(=O)Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c24-20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)22(25)19-14-8-3-9-15-19/h1-15,21-22,25H,16H2,(H,23,24)/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0342 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -4.92574	SlogP: 4.01117	Reactive groups: 0

Topological Properties
Globularity: 0.113939	Sterimol/B1: 2.72743	Sterimol/B2: 4.67727	Sterimol/B3: 5.4995
Sterimol/B4: 6.32527	Sterimol/L: 16.3911

Surface and Volume Properties
Accessible surface: 596.263	Positive charged surface: 350.471	Negative charged surface: 245.792	Volume: 340.375
Hydrophobic surface: 540.106	Hydrophilic surface: 56.157

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: no related molecules available.