MMsINC Database Search


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MMsINC code: MMs00179459

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C18H17N3O/c1-12-11-17-15-5-3-4-6-16(15)19-18(21(17)20-12)13-7-9-14(22-2)10-8-13/h3-11,18-19H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.033 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.06781	SlogP: 3.93502	Reactive groups: 0

Topological Properties
Globularity: 0.227363	Sterimol/B1: 2.39381	Sterimol/B2: 2.89492	Sterimol/B3: 5.201
Sterimol/B4: 9.87959	Sterimol/L: 13.6037

Surface and Volume Properties
Accessible surface: 539.464	Positive charged surface: 347.615	Negative charged surface: 191.849	Volume: 287.375
Hydrophobic surface: 485.162	Hydrophilic surface: 54.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.