MMsINC Database Search


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MMsINC code: MMs01043193

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cc(ccc2)CC)-c2cc(ccc12)C

InChI:

InChI=1/C21H21N3O2/c1-3-15-5-4-6-17(10-15)23-20(25)12-24-21-16(11-22-24)13-26-19-8-7-14(2)9-18(19)21/h4-11H,3,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.609 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.74238	SlogP: 4.48479	Reactive groups: 0

Topological Properties
Globularity: 0.0823931	Sterimol/B1: 3.27476	Sterimol/B2: 5.04532	Sterimol/B3: 5.27845
Sterimol/B4: 6.40098	Sterimol/L: 16.7869

Surface and Volume Properties
Accessible surface: 617.113	Positive charged surface: 413.352	Negative charged surface: 203.761	Volume: 340
Hydrophobic surface: 507.957	Hydrophilic surface: 109.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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.