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MMsINC code: MMs00452611

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C(C)(C)C)C(=O)NC(C(=O)N\N=C\c1cc2c(nccc2)cc1)C

InChI:

InChI=1/C18H22N4O3/c1-12(21-17(24)25-18(2,3)4)16(23)22-20-11-13-7-8-15-14(10-13)6-5-9-19-15/h5-12H,1-4H3,(H,21,24)(H,22,23)/b20-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9114 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.91702	SlogP: 2.5981	Reactive groups: 0

Topological Properties
Globularity: 0.0221687	Sterimol/B1: 2.18758	Sterimol/B2: 2.50807	Sterimol/B3: 4.79882
Sterimol/B4: 6.35828	Sterimol/L: 21.3537

Surface and Volume Properties
Accessible surface: 647.785	Positive charged surface: 420.653	Negative charged surface: 221.437	Volume: 333.625
Hydrophobic surface: 440.606	Hydrophilic surface: 207.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.