MMsINC Database Search


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MMsINC code: MMs02697091

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1ccc(cc1Nc1nc2c(n1C(CC)C)cccc2)C

InChI:

InChI=1/C17H20N4/c1-4-13(3)21-15-8-6-5-7-14(15)19-17(21)20-16-11-12(2)9-10-18-16/h5-11,13H,4H2,1-3H3,(H,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2486 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.30388	SlogP: 4.54982	Reactive groups: 0

Topological Properties
Globularity: 0.0564097	Sterimol/B1: 2.03293	Sterimol/B2: 2.49342	Sterimol/B3: 4.73611
Sterimol/B4: 9.59487	Sterimol/L: 15.085

Surface and Volume Properties
Accessible surface: 548.04	Positive charged surface: 358.267	Negative charged surface: 189.773	Volume: 289.625
Hydrophobic surface: 470.062	Hydrophilic surface: 77.978

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.