MMsINC Database Search


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MMsINC code: MMs01748677

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1c2nc3c(nc2n(CCC)c1-c1ccccc1C)cccc3

InChI:

InChI=1/C19H18N4/c1-3-12-23-18(14-9-5-4-8-13(14)2)22-17-19(23)21-16-11-7-6-10-15(16)20-17/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7488 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -7.16047	SlogP: 4.63132	Reactive groups: 0

Topological Properties
Globularity: 0.0825294	Sterimol/B1: 2.19135	Sterimol/B2: 2.84781	Sterimol/B3: 4.7332
Sterimol/B4: 8.47349	Sterimol/L: 16.014

Surface and Volume Properties
Accessible surface: 549.93	Positive charged surface: 340.632	Negative charged surface: 209.298	Volume: 303.875
Hydrophobic surface: 470.072	Hydrophilic surface: 79.858

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.