MMsINC Database Search


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MMsINC code: MMs01069464

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C1N(C=C(NC(=O)NCCC(C)C)c2c1cccc2)CC(C)C

InChI:

InChI=1/C19H27N3O2/c1-13(2)9-10-20-19(24)21-17-12-22(11-14(3)4)18(23)16-8-6-5-7-15(16)17/h5-8,12-14H,9-11H2,1-4H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4436 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -4.1895	SlogP: 3.4421	Reactive groups: 0

Topological Properties
Globularity: 0.0474261	Sterimol/B1: 2.89962	Sterimol/B2: 3.81187	Sterimol/B3: 4.26006
Sterimol/B4: 7.84628	Sterimol/L: 18.2439

Surface and Volume Properties
Accessible surface: 628.266	Positive charged surface: 432.316	Negative charged surface: 195.95	Volume: 342.75
Hydrophobic surface: 457.661	Hydrophilic surface: 170.605

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