MMsINC Database Search


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MMsINC code: MMs00446100

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC1CC(Cc2nc(c3[nH]c4c(c3c12)cccc4)C)(C)C

InChI:

InChI=1/C18H20N2O/c1-10-17-15(11-6-4-5-7-12(11)20-17)16-13(19-10)8-18(2,3)9-14(16)21/h4-7,14,20-21H,8-9H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8787 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.1185	SlogP: 4.12579	Reactive groups: 0

Topological Properties
Globularity: 0.0777565	Sterimol/B1: 2.13471	Sterimol/B2: 3.15856	Sterimol/B3: 3.70136
Sterimol/B4: 9.21244	Sterimol/L: 13.838

Surface and Volume Properties
Accessible surface: 500.399	Positive charged surface: 322.395	Negative charged surface: 168.518	Volume: 278.625
Hydrophobic surface: 412.454	Hydrophilic surface: 87.945

Pharmacophoric Properties
Hydrogen bond donors: 2	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.