MMsINC Database Search


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MMsINC code: MMs01028201

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C18H20N4O2/c1-12(2)14-6-8-15(9-7-14)20-17(23)13(3)22-18(24)16-5-4-10-21(16)11-19-22/h4-13H,1-3H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9417 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.38229	SlogP: 2.8859	Reactive groups: 0

Topological Properties
Globularity: 0.0624681	Sterimol/B1: 3.06972	Sterimol/B2: 4.09901	Sterimol/B3: 4.56205
Sterimol/B4: 4.94243	Sterimol/L: 18.2218

Surface and Volume Properties
Accessible surface: 591.162	Positive charged surface: 364.797	Negative charged surface: 226.364	Volume: 317.5
Hydrophobic surface: 412.245	Hydrophilic surface: 178.917

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.