MMsINC Database Search


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MMsINC code: MMs00699808

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C1CC1

InChI:

InChI=1/C18H18N2O/c1-2-20-16-6-4-3-5-14(16)15-11-13(9-10-17(15)20)19-18(21)12-7-8-12/h3-6,9-12H,2,7-8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6151 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.25363	SlogP: 4.4293	Reactive groups: 0

Topological Properties
Globularity: 0.0316374	Sterimol/B1: 2.18786	Sterimol/B2: 2.80385	Sterimol/B3: 3.47791
Sterimol/B4: 8.04077	Sterimol/L: 15.0956

Surface and Volume Properties
Accessible surface: 534.539	Positive charged surface: 316.02	Negative charged surface: 206.86	Volume: 283.375
Hydrophobic surface: 426.711	Hydrophilic surface: 107.828

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