MMsINC Database Search


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MMsINC code: MMs02618343

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1c2c(n(c1)Cc1ccccc1)cccc2)C

InChI:

InChI=1/C18H18N2O/c1-14(21)19-11-16-13-20(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-10,13H,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7657 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.49018	SlogP: 3.8585	Reactive groups: 0

Topological Properties
Globularity: 0.0795948	Sterimol/B1: 3.31468	Sterimol/B2: 3.76133	Sterimol/B3: 3.84817
Sterimol/B4: 6.85101	Sterimol/L: 15.7095

Surface and Volume Properties
Accessible surface: 540.452	Positive charged surface: 316.484	Negative charged surface: 220.121	Volume: 288
Hydrophobic surface: 461.335	Hydrophilic surface: 79.117

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.