MMsINC Database Search


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MMsINC code: MMs00974335

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1cc2nc(Nc3ccc(cc3)CC)cc(c2cc1)C

InChI:

InChI=1/C18H18N2O/c1-3-13-4-6-14(7-5-13)19-18-10-12(2)16-9-8-15(21)11-17(16)20-18/h4-11,21H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7384 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -5.00611	SlogP: 4.55479	Reactive groups: 0

Topological Properties
Globularity: 0.035324	Sterimol/B1: 2.46358	Sterimol/B2: 3.9081	Sterimol/B3: 5.08482
Sterimol/B4: 5.41959	Sterimol/L: 15.4446

Surface and Volume Properties
Accessible surface: 539.098	Positive charged surface: 331.945	Negative charged surface: 201.224	Volume: 283.5
Hydrophobic surface: 429.292	Hydrophilic surface: 109.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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.