MMsINC Database Search


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MMsINC code: MMs02916519

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H18N4O/c24-18(17-8-3-6-15-5-1-2-7-16(15)17)22-11-13-23(14-12-22)19-20-9-4-10-21-19/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.957 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.67809	SlogP: 2.5922	Reactive groups: 0

Topological Properties
Globularity: 0.147348	Sterimol/B1: 2.81279	Sterimol/B2: 3.01799	Sterimol/B3: 5.66981
Sterimol/B4: 7.04957	Sterimol/L: 15.5332

Surface and Volume Properties
Accessible surface: 556.31	Positive charged surface: 382.984	Negative charged surface: 163.279	Volume: 307.5
Hydrophobic surface: 496.672	Hydrophilic surface: 59.638

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.