MMsINC Database Search


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MMsINC code: MMs00785315

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)/C(=N/O)/N)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H21N3O2/c1-18(2,3)14-8-4-13(5-9-14)17(22)20-15-10-6-12(7-11-15)16(19)21-23/h4-11,23H,1-3H3,(H2,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.774 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -5.44179	SlogP: 3.3309	Reactive groups: 0

Topological Properties
Globularity: 0.0245518	Sterimol/B1: 2.44516	Sterimol/B2: 3.11193	Sterimol/B3: 4.6838
Sterimol/B4: 4.86879	Sterimol/L: 18.1135

Surface and Volume Properties
Accessible surface: 571.704	Positive charged surface: 355.813	Negative charged surface: 215.891	Volume: 309.625
Hydrophobic surface: 347.052	Hydrophilic surface: 224.652

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.