MMsINC Database Search


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MMsINC code: MMs03955231

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C19H20N4O/c24-19(15-23-10-8-16-5-1-2-6-17(16)23)22-13-11-21(12-14-22)18-7-3-4-9-20-18/h1-10H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.405 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.55908	SlogP: 2.6515	Reactive groups: 0

Topological Properties
Globularity: 0.0712732	Sterimol/B1: 2.66703	Sterimol/B2: 3.29296	Sterimol/B3: 4.21988
Sterimol/B4: 6.93241	Sterimol/L: 17.4117

Surface and Volume Properties
Accessible surface: 579.503	Positive charged surface: 386.341	Negative charged surface: 187.318	Volume: 318.625
Hydrophobic surface: 519.307	Hydrophilic surface: 60.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.