MMsINC Database Search


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MMsINC code: MMs00372783

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N4O/c1-14-12-17(15-8-4-2-5-9-15)23-19(20-13-21-23)22(14)18(24)16-10-6-3-7-11-16/h2-11,13-14,17H,12H2,1H3/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.558 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.78885	SlogP: 3.402	Reactive groups: 0

Topological Properties
Globularity: 0.124953	Sterimol/B1: 2.20468	Sterimol/B2: 3.4196	Sterimol/B3: 4.25883
Sterimol/B4: 8.27431	Sterimol/L: 15.0928

Surface and Volume Properties
Accessible surface: 541.856	Positive charged surface: 342.93	Negative charged surface: 198.926	Volume: 307.5
Hydrophobic surface: 453.907	Hydrophilic surface: 87.949

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