MMsINC Database Search


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MMsINC code: MMs01028023

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20N4O2/c1-12(2)14-6-8-15(9-7-14)19-17(23)11-22-18(24)16-5-4-10-21(16)13(3)20-22/h4-10,12H,11H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8565 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.16616	SlogP: 2.8875	Reactive groups: 0

Topological Properties
Globularity: 0.0889027	Sterimol/B1: 2.37807	Sterimol/B2: 2.41714	Sterimol/B3: 6.01419
Sterimol/B4: 6.0699	Sterimol/L: 17.4701

Surface and Volume Properties
Accessible surface: 599.173	Positive charged surface: 366.862	Negative charged surface: 232.311	Volume: 318.375
Hydrophobic surface: 437.376	Hydrophilic surface: 161.797

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.