MMsINC Database Search


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MMsINC code: MMs00854918

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n12ncnc1NC(CC2c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H20N4/c1-13-6-8-15(9-7-13)17-11-18(16-5-3-4-14(2)10-16)23-19(22-17)20-12-21-23/h3-10,12,17-18H,11H2,1-2H3,(H,20,21,22)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5646 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.10984	SlogP: 4.23224	Reactive groups: 0

Topological Properties
Globularity: 0.179167	Sterimol/B1: 2.85342	Sterimol/B2: 4.26231	Sterimol/B3: 5.0069
Sterimol/B4: 7.37332	Sterimol/L: 14.6504

Surface and Volume Properties
Accessible surface: 559.063	Positive charged surface: 355.245	Negative charged surface: 203.818	Volume: 308.25
Hydrophobic surface: 459.173	Hydrophilic surface: 99.89

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

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.