MMsINC Database Search


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MMsINC code: MMs02431403

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O=C(C1N(Cc2ccccc2)C1c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H21NO/c1-17-12-14-19(15-13-17)21-22(23(25)20-10-6-3-7-11-20)24(21)16-18-8-4-2-5-9-18/h2-15,21-22H,16H2,1H3/t21-,22-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.991 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -5.74624	SlogP: 5.16532	Reactive groups: 1

Topological Properties
Globularity: 0.160207	Sterimol/B1: 2.13577	Sterimol/B2: 2.88439	Sterimol/B3: 5.80447
Sterimol/B4: 8.51136	Sterimol/L: 14.9005

Surface and Volume Properties
Accessible surface: 571.244	Positive charged surface: 335.104	Negative charged surface: 236.14	Volume: 338
Hydrophobic surface: 550.538	Hydrophilic surface: 20.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.