MMsINC Database Search


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MMsINC code: MMs00502184

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCc1c(n(nc1C)C)C

InChI:

InChI=1/C16H21N3O2/c1-5-21-14-8-6-13(7-9-14)16(20)17-10-15-11(2)18-19(4)12(15)3/h6-9H,5,10H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.82 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.63333	SlogP: 2.99124	Reactive groups: 0

Topological Properties
Globularity: 0.101473	Sterimol/B1: 2.98294	Sterimol/B2: 4.47277	Sterimol/B3: 4.60302
Sterimol/B4: 6.29386	Sterimol/L: 16.9114

Surface and Volume Properties
Accessible surface: 577.547	Positive charged surface: 391.938	Negative charged surface: 185.609	Volume: 293.125
Hydrophobic surface: 480.762	Hydrophilic surface: 96.785

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.