MMsINC Database Search


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MMsINC code: MMs00843767

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n12ncnc1NC(CC2c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H20N4/c1-13-3-7-15(8-4-13)17-11-18(16-9-5-14(2)6-10-16)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)=72.4587 kcal/mol

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

Topological Properties
Globularity: 0.107231	Sterimol/B1: 3.10833	Sterimol/B2: 3.22221	Sterimol/B3: 4.5139
Sterimol/B4: 8.08845	Sterimol/L: 16.5608

Surface and Volume Properties
Accessible surface: 575.411	Positive charged surface: 367.779	Negative charged surface: 207.632	Volume: 310.125
Hydrophobic surface: 474.686	Hydrophilic surface: 100.725

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.