MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01583907

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

[nH]1nc(cc1-c1cccnc1)C(C)(C)c1ccccc1NC

InChI:

InChI=1/C18H20N4/c1-18(2,14-8-4-5-9-15(14)19-3)17-11-16(21-22-17)13-7-6-10-20-12-13/h4-12,19H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.253 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -3.11381	SlogP: 3.8393	Reactive groups: 0

Topological Properties
Globularity: 0.122596	Sterimol/B1: 1.969	Sterimol/B2: 3.43349	Sterimol/B3: 5.2582
Sterimol/B4: 6.3325	Sterimol/L: 15.8799

Surface and Volume Properties
Accessible surface: 533.039	Positive charged surface: 367.534	Negative charged surface: 165.506	Volume: 299.875
Hydrophobic surface: 444.266	Hydrophilic surface: 88.773

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.