MMsINC Database Search


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MMsINC code: MMs02552126

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

OC(=O)c1c2c(nc(c1)C1CC1)n(nc2C)CCCC

InChI:

InChI=1/C15H19N3O2/c1-3-4-7-18-14-13(9(2)17-18)11(15(19)20)8-12(16-14)10-5-6-10/h8,10H,3-7H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4143 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.48241	SlogP: 3.38182	Reactive groups: 0

Topological Properties
Globularity: 0.0819415	Sterimol/B1: 2.19787	Sterimol/B2: 4.44853	Sterimol/B3: 5.25602
Sterimol/B4: 6.91523	Sterimol/L: 13.9817

Surface and Volume Properties
Accessible surface: 536.25	Positive charged surface: 365.572	Negative charged surface: 164.914	Volume: 273.25
Hydrophobic surface: 372.893	Hydrophilic surface: 163.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02552127
OAKWOOD-ZINC04294492