MMsINC Database Search


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MMsINC code: MMs02017302

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

OC(=O)C(NCc1ncccc1)CC(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C18H22N4O3/c1-22(2)15-8-6-13(7-9-15)21-17(23)11-16(18(24)25)20-12-14-5-3-4-10-19-14/h3-10,16,20H,11-12H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.764 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -1.82176	SlogP: 1.9856	Reactive groups: 0

Topological Properties
Globularity: 0.0753147	Sterimol/B1: 2.17713	Sterimol/B2: 5.09632	Sterimol/B3: 5.22515
Sterimol/B4: 7.28307	Sterimol/L: 16.2793

Surface and Volume Properties
Accessible surface: 624.216	Positive charged surface: 459.781	Negative charged surface: 164.435	Volume: 332.125
Hydrophobic surface: 486.174	Hydrophilic surface: 138.042

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