MMsINC Database Search


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MMsINC code: MMs00180268

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-21-17(15-6-4-3-5-7-15)13-20-18(21)19-12-14-8-10-16(22-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3325 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.49477	SlogP: 4.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0404765	Sterimol/B1: 2.61952	Sterimol/B2: 3.35591	Sterimol/B3: 3.96735
Sterimol/B4: 5.84803	Sterimol/L: 19.2505

Surface and Volume Properties
Accessible surface: 567.922	Positive charged surface: 397.142	Negative charged surface: 170.78	Volume: 300
Hydrophobic surface: 518.084	Hydrophilic surface: 49.838

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