MMsINC Database Search


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MMsINC code: MMs02329989

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(Nc1cc-2c(Cc3c-2cccc3)cc1)C

InChI:

InChI=1/C15H13NO/c1-10(17)16-13-7-6-12-8-11-4-2-3-5-14(11)15(12)9-13/h2-7,9H,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4387 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.49159	SlogP: 3.21617	Reactive groups: 0

Topological Properties
Globularity: 0.0160542	Sterimol/B1: 2.3807	Sterimol/B2: 2.60258	Sterimol/B3: 3.489
Sterimol/B4: 6.46206	Sterimol/L: 14.0067

Surface and Volume Properties
Accessible surface: 447.509	Positive charged surface: 261.419	Negative charged surface: 174.931	Volume: 226.25
Hydrophobic surface: 396.538	Hydrophilic surface: 50.971

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.