MMsINC Database Search


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MMsINC code: MMs02350031

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)CCC(=O)N1Cc2c(nc3c(c2)cccc3)C1

InChI:

InChI=1/C21H20N2O2/c24-21(10-11-25-15-16-6-2-1-3-7-16)23-13-18-12-17-8-4-5-9-19(17)22-20(18)14-23/h1-9,12H,10-11,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4511 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.08134	SlogP: 4.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0243244	Sterimol/B1: 2.9591	Sterimol/B2: 3.61719	Sterimol/B3: 3.61813
Sterimol/B4: 6.36968	Sterimol/L: 20.8118

Surface and Volume Properties
Accessible surface: 637.828	Positive charged surface: 397.066	Negative charged surface: 234.799	Volume: 333.75
Hydrophobic surface: 558.623	Hydrophilic surface: 79.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.