MMsINC Database Search


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MMsINC code: MMs00925783

Type: Neutral
Formula: C₁₆H₂₅N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCCN1CCCC1

InChI:

InChI=1/C16H25N3O2/c1-11-14(13(3)20)12(2)18-15(11)16(21)17-7-6-10-19-8-4-5-9-19/h18H,4-10H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1623 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -1.56532	SlogP: 2.04984	Reactive groups: 0

Topological Properties
Globularity: 0.0275078	Sterimol/B1: 2.09459	Sterimol/B2: 2.69329	Sterimol/B3: 3.83791
Sterimol/B4: 7.29144	Sterimol/L: 18.8141

Surface and Volume Properties
Accessible surface: 590.103	Positive charged surface: 429.131	Negative charged surface: 160.972	Volume: 303.5
Hydrophobic surface: 481.364	Hydrophilic surface: 108.739

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

MMs00925784
CHEMDIV-ZINC04099317