MMsINC Database Search


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MMsINC code: MMs02843414

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C(Nc1cc2Cc3c(-c2cc1)cccc3)C=C

InChI:

InChI=1/C16H13NO/c1-2-16(18)17-13-7-8-15-12(10-13)9-11-5-3-4-6-14(11)15/h2-8,10H,1,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6497 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.98046	SlogP: 3.38227	Reactive groups: 0

Topological Properties
Globularity: 0.0127325	Sterimol/B1: 2.097	Sterimol/B2: 3.0527	Sterimol/B3: 3.14397
Sterimol/B4: 5.52274	Sterimol/L: 16.1086

Surface and Volume Properties
Accessible surface: 466.163	Positive charged surface: 258.236	Negative charged surface: 197.373	Volume: 240.375
Hydrophobic surface: 380.337	Hydrophilic surface: 85.826

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.