MMsINC Database Search


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MMsINC code: MMs02684723

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CCC)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O2/c1-2-5-20(24)22-18-10-12-19(13-11-18)23-21(25)17-9-8-15-6-3-4-7-16(15)14-17/h3-4,6-14H,2,5H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.46 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -6.15919	SlogP: 4.8307	Reactive groups: 0

Topological Properties
Globularity: 0.0138962	Sterimol/B1: 2.71021	Sterimol/B2: 3.30239	Sterimol/B3: 3.31079
Sterimol/B4: 5.57741	Sterimol/L: 21.6271

Surface and Volume Properties
Accessible surface: 615.617	Positive charged surface: 369.324	Negative charged surface: 237.59	Volume: 332.5
Hydrophobic surface: 512.865	Hydrophilic surface: 102.752

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.