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MMsINC code: MMs00767228

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O1CCN(CC1)CCNC(=O)C1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H20N4O3/c1-19-16(22)13-5-3-2-4-12(13)14(18-19)15(21)17-6-7-20-8-10-23-11-9-20/h2-5H,6-11H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.395 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.4474	SlogP: -0.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0245098	Sterimol/B1: 1.969	Sterimol/B2: 2.99173	Sterimol/B3: 3.29951
Sterimol/B4: 8.86057	Sterimol/L: 16.9223

Surface and Volume Properties
Accessible surface: 568.036	Positive charged surface: 437.763	Negative charged surface: 130.274	Volume: 298
Hydrophobic surface: 463.035	Hydrophilic surface: 105.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00767229
CHEMBRIDGE-ZINC04278144