MMsINC Database Search


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MMsINC code: MMs00596198

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(N1CC(N(CC1C)C(=O)c1ccncc1)C)c1ccncc1

InChI:

InChI=1/C18H20N4O2/c1-13-11-22(18(24)16-5-9-20-10-6-16)14(2)12-21(13)17(23)15-3-7-19-8-4-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.15 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -1.54648	SlogP: 1.8518	Reactive groups: 0

Topological Properties
Globularity: 0.0572468	Sterimol/B1: 2.00423	Sterimol/B2: 3.03718	Sterimol/B3: 3.1569
Sterimol/B4: 7.75176	Sterimol/L: 16.3722

Surface and Volume Properties
Accessible surface: 535.683	Positive charged surface: 395.921	Negative charged surface: 139.761	Volume: 308.25
Hydrophobic surface: 429.559	Hydrophilic surface: 106.124

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

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.