MMsINC Database Search


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MMsINC code: MMs02815283

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1ccccc1-c1nc2c(n1CCc1ncccc1)c(ccc2)C

InChI:

InChI=1/C20H18N4/c1-15-7-6-10-17-19(15)24(14-11-16-8-2-4-12-21-16)20(23-17)18-9-3-5-13-22-18/h2-10,12-13H,11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4115 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -3.97953	SlogP: 4.31079	Reactive groups: 0

Topological Properties
Globularity: 0.0456118	Sterimol/B1: 2.16224	Sterimol/B2: 2.51284	Sterimol/B3: 3.55924
Sterimol/B4: 10.4089	Sterimol/L: 14.5514

Surface and Volume Properties
Accessible surface: 555.344	Positive charged surface: 349.917	Negative charged surface: 205.426	Volume: 318.25
Hydrophobic surface: 527.342	Hydrophilic surface: 28.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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.