MMsINC Database Search


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MMsINC code: MMs03931889

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

Oc1ccccc1-c1[nH]nc(O)c1CN(CC)CC

InChI:

InChI=1/C14H19N3O2/c1-3-17(4-2)9-11-13(15-16-14(11)19)10-7-5-6-8-12(10)18/h5-8,18H,3-4,9H2,1-2H3,(H2,15,16,19)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2571 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.32933	SlogP: 2.5961	Reactive groups: 0

Topological Properties
Globularity: 0.287289	Sterimol/B1: 2.70546	Sterimol/B2: 4.15922	Sterimol/B3: 5.33864
Sterimol/B4: 6.5652	Sterimol/L: 11.8032

Surface and Volume Properties
Accessible surface: 473.739	Positive charged surface: 323.146	Negative charged surface: 150.594	Volume: 260.625
Hydrophobic surface: 280.154	Hydrophilic surface: 193.585

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03931891
SIAL-ZINC05399991