MMsINC Database Search


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MMsINC code: MMs03803646

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C(C(=O)NCc1cccnc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O2/c1-16(21(24)23-15-17-6-5-13-22-14-17)25-20-11-9-19(10-12-20)18-7-3-2-4-8-18/h2-14,16H,15H2,1H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6882 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.87118	SlogP: 4.0987	Reactive groups: 0

Topological Properties
Globularity: 0.035734	Sterimol/B1: 2.02254	Sterimol/B2: 4.18221	Sterimol/B3: 5.08975
Sterimol/B4: 5.91559	Sterimol/L: 20.2602

Surface and Volume Properties
Accessible surface: 630.608	Positive charged surface: 373.579	Negative charged surface: 244.897	Volume: 334.25
Hydrophobic surface: 539.901	Hydrophilic surface: 90.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.