MMsINC Database Search


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MMsINC code: MMs00740956

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CCCC)c1ccc(NC(=O)Nc2cc3c(cc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4909 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -6.22451	SlogP: 5.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0158712	Sterimol/B1: 2.52227	Sterimol/B2: 3.59691	Sterimol/B3: 4.21584
Sterimol/B4: 5.57563	Sterimol/L: 21.6188

Surface and Volume Properties
Accessible surface: 643.42	Positive charged surface: 406.802	Negative charged surface: 225.637	Volume: 337.375
Hydrophobic surface: 553.721	Hydrophilic surface: 89.699

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

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Ions/Tautomers related molecules: no related molecules available.