MMsINC Database Search


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MMsINC code: MMs01180136

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N(Cc1cccnc1)CCc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C19H20N4O/c1-22-15-21-13-18(22)19(24)23(14-17-8-5-10-20-12-17)11-9-16-6-3-2-4-7-16/h2-8,10,12-13,15H,9,11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.341 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.4153	SlogP: 3.32577	Reactive groups: 0

Topological Properties
Globularity: 0.116158	Sterimol/B1: 2.53601	Sterimol/B2: 3.63607	Sterimol/B3: 3.66107
Sterimol/B4: 10.1532	Sterimol/L: 14.0966

Surface and Volume Properties
Accessible surface: 563.479	Positive charged surface: 393.374	Negative charged surface: 170.105	Volume: 319.625
Hydrophobic surface: 501.574	Hydrophilic surface: 61.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.