MMsINC Database Search


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MMsINC code: MMs02881127

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(N)C(C(Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO/c23-22(24)21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-15,20-21H,16H2,(H2,23,24)/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1406 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -5.41978	SlogP: 4.28197	Reactive groups: 0

Topological Properties
Globularity: 0.180491	Sterimol/B1: 2.66358	Sterimol/B2: 3.45804	Sterimol/B3: 3.83224
Sterimol/B4: 8.29716	Sterimol/L: 13.165

Surface and Volume Properties
Accessible surface: 558.911	Positive charged surface: 333.932	Negative charged surface: 224.979	Volume: 329.375
Hydrophobic surface: 482.704	Hydrophilic surface: 76.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.