MMsINC Database Search


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MMsINC code: MMs01028198

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)Nc1c(cccc1C)CC)C

InChI:

InChI=1/C18H20N4O2/c1-4-14-8-5-7-12(2)16(14)20-17(23)13(3)22-18(24)15-9-6-10-21(15)11-19-22/h5-11,13H,4H2,1-3H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.433 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.71409	SlogP: 2.63329	Reactive groups: 0

Topological Properties
Globularity: 0.134826	Sterimol/B1: 2.53839	Sterimol/B2: 3.14989	Sterimol/B3: 4.94789
Sterimol/B4: 7.8248	Sterimol/L: 15.8211

Surface and Volume Properties
Accessible surface: 562.373	Positive charged surface: 335.492	Negative charged surface: 226.881	Volume: 316.5
Hydrophobic surface: 417.648	Hydrophilic surface: 144.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.