MMsINC Database Search


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MMsINC code: MMs03212719

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C(=O)CCc1ccc(N(c2ccccc2)c2ccccc2)cc1)C

InChI:

InChI=1/C22H21NO2/c1-25-22(24)17-14-18-12-15-21(16-13-18)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,15-16H,14,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3998 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.28513	SlogP: 5.26197	Reactive groups: 1

Topological Properties
Globularity: 0.0818032	Sterimol/B1: 3.15389	Sterimol/B2: 4.24215	Sterimol/B3: 6.02357
Sterimol/B4: 6.02992	Sterimol/L: 16.3316

Surface and Volume Properties
Accessible surface: 629.265	Positive charged surface: 392.272	Negative charged surface: 236.993	Volume: 342.375
Hydrophobic surface: 584.19	Hydrophilic surface: 45.075

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

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.