MMsINC Database Search


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MMsINC code: MMs02823247

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C(Cc1ncccc1)C)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-17(16-20-14-8-9-15-23-20)25-22(24)21(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,17,21H,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.394 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -4.5219	SlogP: 4.38787	Reactive groups: 0

Topological Properties
Globularity: 0.247773	Sterimol/B1: 2.25857	Sterimol/B2: 3.22198	Sterimol/B3: 7.22358
Sterimol/B4: 8.18501	Sterimol/L: 14.0255

Surface and Volume Properties
Accessible surface: 601.798	Positive charged surface: 362.836	Negative charged surface: 238.962	Volume: 340.25
Hydrophobic surface: 562.589	Hydrophilic surface: 39.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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.