MMsINC Database Search


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MMsINC code: MMs02395360

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O1c2c(cccc2)C(C=C1c1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H21NO/c1-24(2)19-14-12-17(13-15-19)21-16-23(18-8-4-3-5-9-18)25-22-11-7-6-10-20(21)22/h3-16,21H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.983 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -5.84848	SlogP: 5.318	Reactive groups: 0

Topological Properties
Globularity: 0.146217	Sterimol/B1: 3.85052	Sterimol/B2: 3.92661	Sterimol/B3: 4.44693
Sterimol/B4: 8.3059	Sterimol/L: 15.7025

Surface and Volume Properties
Accessible surface: 597.905	Positive charged surface: 389.611	Negative charged surface: 208.295	Volume: 341.875
Hydrophobic surface: 589.837	Hydrophilic surface: 8.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.