MMsINC Database Search


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MMsINC code: MMs02023272

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)N(Cc1ccccc1)CCCC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H22N2O2/c1-2-3-13-23(15-16-9-5-4-6-10-16)21(25)20(24)18-14-22-19-12-8-7-11-17(18)19/h4-12,14,22H,2-3,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3666 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.85837	SlogP: 4.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0841968	Sterimol/B1: 2.35829	Sterimol/B2: 3.25311	Sterimol/B3: 4.03252
Sterimol/B4: 10.933	Sterimol/L: 15.9661

Surface and Volume Properties
Accessible surface: 604.738	Positive charged surface: 368.754	Negative charged surface: 230.639	Volume: 340.25
Hydrophobic surface: 503.128	Hydrophilic surface: 101.61

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

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Ions/Tautomers related molecules: no related molecules available.