MMsINC Database Search


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MMsINC code: MMs00456328

Type: Neutral
Formula: C₁₆H₂₅N₃O₂

SMILES:

O=C(NCCCc1ccccc1)C(NC(=O)N)C(CC)C

InChI:

InChI=1/C16H25N3O2/c1-3-12(2)14(19-16(17)21)15(20)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5223 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -3.16	SlogP: 1.81837	Reactive groups: 0

Topological Properties
Globularity: 0.05272	Sterimol/B1: 2.21478	Sterimol/B2: 3.22998	Sterimol/B3: 3.701
Sterimol/B4: 7.32566	Sterimol/L: 16.6151

Surface and Volume Properties
Accessible surface: 577.571	Positive charged surface: 390.2	Negative charged surface: 187.371	Volume: 302.375
Hydrophobic surface: 400.655	Hydrophilic surface: 176.916

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.