MMsINC Database Search


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MMsINC code: MMs00612120

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(N(C)c1ccc(NC(=O)NC2CCCCC2)cc1)C

InChI:

InChI=1/C16H23N3O2/c1-12(20)19(2)15-10-8-14(9-11-15)18-16(21)17-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6306 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.00279	SlogP: 3.1235	Reactive groups: 0

Topological Properties
Globularity: 0.0521112	Sterimol/B1: 2.58324	Sterimol/B2: 3.23008	Sterimol/B3: 4.06268
Sterimol/B4: 5.15792	Sterimol/L: 17.7515

Surface and Volume Properties
Accessible surface: 565.963	Positive charged surface: 412.207	Negative charged surface: 153.756	Volume: 292
Hydrophobic surface: 472.816	Hydrophilic surface: 93.147

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.