MMsINC Database Search


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MMsINC code: MMs01059142

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(Nc1nccc(c1)C)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H18N4O/c1-11-6-7-19-17(8-11)20-18(23)16-10-15(21-22-16)14-5-4-12(2)13(3)9-14/h4-10H,1-3H3,(H,21,22)(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0781 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.81389	SlogP: 3.64926	Reactive groups: 0

Topological Properties
Globularity: 0.00457303	Sterimol/B1: 2.52348	Sterimol/B2: 2.55458	Sterimol/B3: 3.00105
Sterimol/B4: 5.6843	Sterimol/L: 19.4613

Surface and Volume Properties
Accessible surface: 576.343	Positive charged surface: 354.926	Negative charged surface: 221.416	Volume: 303.375
Hydrophobic surface: 457.109	Hydrophilic surface: 119.234

Pharmacophoric Properties
Hydrogen bond donors: 3	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.