MMsINC Database Search


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MMsINC code: MMs03242239

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n12c(cc3c1cccc3)C(n1nnc3c1cccc3)CCC2

InChI:

InChI=1/C18H16N4/c1-3-8-15-13(6-1)12-18-17(10-5-11-21(15)18)22-16-9-4-2-7-14(16)19-20-22/h1-4,6-9,12,17H,5,10-11H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7938 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -3.70778	SlogP: 4.1311	Reactive groups: 0

Topological Properties
Globularity: 0.0845969	Sterimol/B1: 2.43616	Sterimol/B2: 3.57161	Sterimol/B3: 4.21417
Sterimol/B4: 8.15361	Sterimol/L: 15.3469

Surface and Volume Properties
Accessible surface: 519.716	Positive charged surface: 287.129	Negative charged surface: 226.744	Volume: 283
Hydrophobic surface: 467.194	Hydrophilic surface: 52.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.