MMsINC Database Search


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MMsINC code: MMs01456523

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCCCC)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C16H21N3O3/c1-3-4-10-17-13(20)11-19-14(21)16(2,18-15(19)22)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5203 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.34637	SlogP: 1.6814	Reactive groups: 0

Topological Properties
Globularity: 0.0639108	Sterimol/B1: 3.73139	Sterimol/B2: 3.93265	Sterimol/B3: 4.89156
Sterimol/B4: 5.12489	Sterimol/L: 16.1453

Surface and Volume Properties
Accessible surface: 571.104	Positive charged surface: 375.92	Negative charged surface: 195.184	Volume: 295.5
Hydrophobic surface: 400.409	Hydrophilic surface: 170.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.