MMsINC Database Search


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MMsINC code: MMs01027994

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C18H20N4O2/c1-14-20-22(18(24)16-10-6-12-21(14)16)13-17(23)19-11-5-9-15-7-3-2-4-8-15/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1916 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -2.86908	SlogP: 1.87437	Reactive groups: 0

Topological Properties
Globularity: 0.0290102	Sterimol/B1: 2.27903	Sterimol/B2: 3.14226	Sterimol/B3: 3.63864
Sterimol/B4: 7.2459	Sterimol/L: 19.9573

Surface and Volume Properties
Accessible surface: 618.287	Positive charged surface: 375.496	Negative charged surface: 242.791	Volume: 319.375
Hydrophobic surface: 490.975	Hydrophilic surface: 127.312

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.