MMsINC Database Search


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MMsINC code: MMs03191933

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1NC(=O)N1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C18H22N4O2/c1-14-6-7-16(24-2)15(13-14)20-18(23)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.94 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.77021	SlogP: 2.75272	Reactive groups: 0

Topological Properties
Globularity: 0.0476358	Sterimol/B1: 2.26721	Sterimol/B2: 3.43812	Sterimol/B3: 4.25974
Sterimol/B4: 8.50304	Sterimol/L: 17.3903

Surface and Volume Properties
Accessible surface: 590.445	Positive charged surface: 449.452	Negative charged surface: 140.993	Volume: 321
Hydrophobic surface: 532.869	Hydrophilic surface: 57.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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.