MMsINC Database Search


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MMsINC code: MMs02816009

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

[nH]1c2c(nc1C(CCc1[nH]c3c(n1)cccc3)(C)C)cccc2

InChI:

InChI=1/C19H20N4/c1-19(2,18-22-15-9-5-6-10-16(15)23-18)12-11-17-20-13-7-3-4-8-14(13)21-17/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0125 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.35763	SlogP: 4.34957	Reactive groups: 0

Topological Properties
Globularity: 0.0566355	Sterimol/B1: 2.30464	Sterimol/B2: 2.33616	Sterimol/B3: 4.90442
Sterimol/B4: 7.50529	Sterimol/L: 17.8375

Surface and Volume Properties
Accessible surface: 580.38	Positive charged surface: 359.828	Negative charged surface: 220.552	Volume: 309.125
Hydrophobic surface: 473.125	Hydrophilic surface: 107.255

Pharmacophoric Properties
Hydrogen bond donors: 4	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.