MMsINC Database Search


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MMsINC code: MMs02807773

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC(C)c1ccc(cc1)C(C)C)c1nccnc1

InChI:

InChI=1/C16H19N3O/c1-11(2)13-4-6-14(7-5-13)12(3)19-16(20)15-10-17-8-9-18-15/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3921 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.76712	SlogP: 3.1865	Reactive groups: 0

Topological Properties
Globularity: 0.066066	Sterimol/B1: 2.57802	Sterimol/B2: 4.27139	Sterimol/B3: 4.35769
Sterimol/B4: 5.38425	Sterimol/L: 15.7868

Surface and Volume Properties
Accessible surface: 540.271	Positive charged surface: 382.32	Negative charged surface: 157.95	Volume: 277.5
Hydrophobic surface: 412.056	Hydrophilic surface: 128.215

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.