MMsINC Database Search


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MMsINC code: MMs01681184

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(NC1CCCCCC1)c1ccc(cc1)CNC(=O)N

InChI:

InChI=1/C16H23N3O2/c17-16(21)18-11-12-7-9-13(10-8-12)15(20)19-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11H2,(H,19,20)(H3,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.421 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.61071	SlogP: 2.5739	Reactive groups: 0

Topological Properties
Globularity: 0.0605759	Sterimol/B1: 2.19328	Sterimol/B2: 3.4775	Sterimol/B3: 4.34703
Sterimol/B4: 5.2568	Sterimol/L: 17.8795

Surface and Volume Properties
Accessible surface: 554.85	Positive charged surface: 384.731	Negative charged surface: 170.119	Volume: 291.75
Hydrophobic surface: 384.557	Hydrophilic surface: 170.293

Pharmacophoric Properties
Hydrogen bond donors: 3	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.