MMsINC Database Search


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MMsINC code: MMs02697092

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1cccc(C)c1Nc1nc2c(n1C(CC)C)cccc2

InChI:

InChI=1/C17H20N4/c1-4-13(3)21-15-10-6-5-9-14(15)19-17(21)20-16-12(2)8-7-11-18-16/h5-11,13H,4H2,1-3H3,(H,18,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2046 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.99043	SlogP: 4.54982	Reactive groups: 0

Topological Properties
Globularity: 0.113129	Sterimol/B1: 2.34614	Sterimol/B2: 2.89144	Sterimol/B3: 6.07908
Sterimol/B4: 7.59588	Sterimol/L: 14.171

Surface and Volume Properties
Accessible surface: 524.778	Positive charged surface: 340.421	Negative charged surface: 184.357	Volume: 289.5
Hydrophobic surface: 455.541	Hydrophilic surface: 69.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.