MMsINC Database Search


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MMsINC code: MMs02612571

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(C(Cc1ncncc1)c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H18N4O/c1-13-10-14(2)22-18(21-13)23-17(15-6-4-3-5-7-15)11-16-8-9-19-12-20-16/h3-10,12,17H,11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5045 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.21969	SlogP: 3.34171	Reactive groups: 0

Topological Properties
Globularity: 0.306046	Sterimol/B1: 2.07479	Sterimol/B2: 5.74651	Sterimol/B3: 6.92181
Sterimol/B4: 7.66873	Sterimol/L: 12.1613

Surface and Volume Properties
Accessible surface: 581.632	Positive charged surface: 391.51	Negative charged surface: 190.122	Volume: 308.75
Hydrophobic surface: 514.755	Hydrophilic surface: 66.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.