MMsINC Database Search


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MMsINC code: MMs00076270

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O1CCN(CC1)Cn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C19H18N4O/c1-4-8-17-14(5-1)18-19(21-16-7-3-2-6-15(16)20-18)23(17)13-22-9-11-24-12-10-22/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.269 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.28796	SlogP: 3.2938	Reactive groups: 0

Topological Properties
Globularity: 0.0956996	Sterimol/B1: 2.50733	Sterimol/B2: 3.38076	Sterimol/B3: 3.93774
Sterimol/B4: 9.53945	Sterimol/L: 14.449

Surface and Volume Properties
Accessible surface: 556.988	Positive charged surface: 371.579	Negative charged surface: 179.565	Volume: 308.5
Hydrophobic surface: 499.905	Hydrophilic surface: 57.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.