MMsINC Database Search


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MMsINC code: MMs01636743

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N(CC(=O)NCCC)C)C

InChI:

InChI=1/C16H20N4O3/c1-4-9-17-13(21)10-19(2)16(23)14-11-7-5-6-8-12(11)15(22)20(3)18-14/h5-8H,4,9-10H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.598 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.85359	SlogP: 0.4609	Reactive groups: 0

Topological Properties
Globularity: 0.0439597	Sterimol/B1: 2.26536	Sterimol/B2: 4.65353	Sterimol/B3: 5.10229
Sterimol/B4: 5.87718	Sterimol/L: 17.2141

Surface and Volume Properties
Accessible surface: 581.541	Positive charged surface: 420.168	Negative charged surface: 161.372	Volume: 303.5
Hydrophobic surface: 442.593	Hydrophilic surface: 138.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.