MMsINC Database Search


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MMsINC code: MMs02669706

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)c2n(nc(c2)CCC)C)ccc1

InChI:

InChI=1/C16H19N3O2/c1-4-6-14-10-15(19(3)18-14)16(21)17-13-8-5-7-12(9-13)11(2)20/h5,7-10H,4,6H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7875 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.18049	SlogP: 3.18667	Reactive groups: 0

Topological Properties
Globularity: 0.0252409	Sterimol/B1: 2.66173	Sterimol/B2: 2.81326	Sterimol/B3: 3.25475
Sterimol/B4: 7.28721	Sterimol/L: 17.4256

Surface and Volume Properties
Accessible surface: 555.115	Positive charged surface: 372.736	Negative charged surface: 182.379	Volume: 286.625
Hydrophobic surface: 441.445	Hydrophilic surface: 113.67

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.