MMsINC Database Search


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MMsINC code: MMs03656531

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

Oc1c(cc(cc1C)\C=N\c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C18H21NO/c1-12(2)16-5-7-17(8-6-16)19-11-15-9-13(3)18(20)14(4)10-15/h5-12,20H,1-4H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0378 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.77297	SlogP: 4.88304	Reactive groups: 0

Topological Properties
Globularity: 0.0329679	Sterimol/B1: 2.24842	Sterimol/B2: 2.9957	Sterimol/B3: 3.5582
Sterimol/B4: 7.11494	Sterimol/L: 16.8695

Surface and Volume Properties
Accessible surface: 558.518	Positive charged surface: 364.602	Negative charged surface: 193.916	Volume: 289.375
Hydrophobic surface: 465.43	Hydrophilic surface: 93.088

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.