MMsINC Database Search


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MMsINC code: MMs00004938

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

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

InChI:

InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/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)=70.3979 kcal/mol

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

Topological Properties
Globularity: 0.013937	Sterimol/B1: 2.3807	Sterimol/B2: 2.65176	Sterimol/B3: 3.94447
Sterimol/B4: 3.99976	Sterimol/L: 15.2746

Surface and Volume Properties
Accessible surface: 451.203	Positive charged surface: 263.13	Negative charged surface: 176.58	Volume: 227.625
Hydrophobic surface: 399.463	Hydrophilic surface: 51.74

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.