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MMsINC code: MMs03675856

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)CN2CCCC2)cc1)C1CC1

InChI:

InChI=1/C16H21N3O2/c20-15(11-19-9-1-2-10-19)17-13-5-7-14(8-6-13)18-16(21)12-3-4-12/h5-8,12H,1-4,9-11H2,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5402 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.54819	SlogP: 2.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0363986	Sterimol/B1: 2.46439	Sterimol/B2: 3.1011	Sterimol/B3: 3.85726
Sterimol/B4: 6.2655	Sterimol/L: 18.8782

Surface and Volume Properties
Accessible surface: 572.219	Positive charged surface: 406.272	Negative charged surface: 165.947	Volume: 288.875
Hydrophobic surface: 446.107	Hydrophilic surface: 126.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03675857
PUBCHEM-ZINC06333042