MMsINC Database Search


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MMsINC code: MMs02523348

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

InChI=1/C18H18N4O/c23-18(14-4-3-9-19-12-14)22-10-7-13(8-11-22)17-20-15-5-1-2-6-16(15)21-17/h1-6,9,12-13H,7-8,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0728 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -2.67471	SlogP: 2.9777	Reactive groups: 0

Topological Properties
Globularity: 0.0726233	Sterimol/B1: 2.60943	Sterimol/B2: 3.52491	Sterimol/B3: 4.15663
Sterimol/B4: 6.13182	Sterimol/L: 17.1628

Surface and Volume Properties
Accessible surface: 547.284	Positive charged surface: 370.909	Negative charged surface: 176.374	Volume: 296.125
Hydrophobic surface: 461.994	Hydrophilic surface: 85.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.