MMsINC Database Search


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MMsINC code: MMs00074364

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(c1c2c(ccc1)cccc2)c1n(C)c(nc1)CC

InChI:

InChI=1/C17H18N2O/c1-3-16-18-11-15(19(16)2)17(20)14-10-6-8-12-7-4-5-9-13(12)14/h4-11,17,20H,3H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7733 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.64689	SlogP: 3.67207	Reactive groups: 0

Topological Properties
Globularity: 0.290466	Sterimol/B1: 2.17327	Sterimol/B2: 3.6313	Sterimol/B3: 6.09716
Sterimol/B4: 6.42797	Sterimol/L: 12.2585

Surface and Volume Properties
Accessible surface: 484.214	Positive charged surface: 310.888	Negative charged surface: 164.566	Volume: 272.875
Hydrophobic surface: 405.055	Hydrophilic surface: 79.159

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.