MMsINC Database Search


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MMsINC code: MMs00595151

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(CC(=O)NC(C)c1nc2c(n1CC)cccc2)C

InChI:

InChI=1/C14H19N3O2/c1-4-17-12-8-6-5-7-11(12)16-14(17)10(2)15-13(18)9-19-3/h5-8,10H,4,9H2,1-3H3,(H,15,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6959 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.4736	SlogP: 2.2417	Reactive groups: 0

Topological Properties
Globularity: 0.0891109	Sterimol/B1: 2.43988	Sterimol/B2: 3.29609	Sterimol/B3: 4.32869
Sterimol/B4: 7.89596	Sterimol/L: 16.0012

Surface and Volume Properties
Accessible surface: 519.738	Positive charged surface: 361.286	Negative charged surface: 158.451	Volume: 264.125
Hydrophobic surface: 404.194	Hydrophilic surface: 115.544

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.