MMsINC Database Search


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MMsINC code: MMs02713459

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1c(nnc1-c1ccc(cc1)C)-c1cc(NC(=O)C(C)(C)C)ccc1

InChI:

InChI=1/C20H21N3O2/c1-13-8-10-14(11-9-13)17-22-23-18(25-17)15-6-5-7-16(12-15)21-19(24)20(2,3)4/h5-12H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.853 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -7.32625	SlogP: 4.69662	Reactive groups: 0

Topological Properties
Globularity: 0.0184013	Sterimol/B1: 3.25845	Sterimol/B2: 3.47553	Sterimol/B3: 3.85389
Sterimol/B4: 6.5415	Sterimol/L: 19.7626

Surface and Volume Properties
Accessible surface: 631.243	Positive charged surface: 367.802	Negative charged surface: 263.441	Volume: 334.625
Hydrophobic surface: 491.028	Hydrophilic surface: 140.215

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.