MMsINC Database Search


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MMsINC code: MMs02633421

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

OC1(N(CCCc2ccccc2)C(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C23H21NO2/c25-22-20-15-7-8-16-21(20)23(26,19-13-5-2-6-14-19)24(22)17-9-12-18-10-3-1-4-11-18/h1-8,10-11,13-16,26H,9,12,17H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7673 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.19988	SlogP: 4.28007	Reactive groups: 0

Topological Properties
Globularity: 0.13025	Sterimol/B1: 2.89243	Sterimol/B2: 5.03703	Sterimol/B3: 5.56482
Sterimol/B4: 6.34327	Sterimol/L: 15.5827

Surface and Volume Properties
Accessible surface: 606.76	Positive charged surface: 342.397	Negative charged surface: 264.364	Volume: 347.625
Hydrophobic surface: 549.892	Hydrophilic surface: 56.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.