MMsINC Database Search


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MMsINC code: MMs00596199

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.591 kcal/mol

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

Topological Properties
Globularity: 0.110352	Sterimol/B1: 1.9894	Sterimol/B2: 2.80656	Sterimol/B3: 4.9266
Sterimol/B4: 7.08685	Sterimol/L: 15.8847

Surface and Volume Properties
Accessible surface: 543.977	Positive charged surface: 392.774	Negative charged surface: 151.203	Volume: 309.75
Hydrophobic surface: 428.713	Hydrophilic surface: 115.264

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.