MMsINC Database Search


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MMsINC code: MMs02674755

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C1c2c(CCC1Cc1ccncc1)cccc2

InChI:

InChI=1/C16H15NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-10,14H,5-6,11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3913 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -2.71659	SlogP: 3.06934	Reactive groups: 0

Topological Properties
Globularity: 0.0863168	Sterimol/B1: 3.11649	Sterimol/B2: 3.56675	Sterimol/B3: 3.85892
Sterimol/B4: 5.54385	Sterimol/L: 13.4415

Surface and Volume Properties
Accessible surface: 456.503	Positive charged surface: 313.517	Negative charged surface: 142.986	Volume: 240
Hydrophobic surface: 427.173	Hydrophilic surface: 29.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.