MMsINC Database Search


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MMsINC code: MMs02865881

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(N)C(Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C14H15NO/c1-10(14(15)16)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H2,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.492 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.66004	SlogP: 2.50367	Reactive groups: 0

Topological Properties
Globularity: 0.0962223	Sterimol/B1: 2.33112	Sterimol/B2: 3.81274	Sterimol/B3: 3.98392
Sterimol/B4: 6.14718	Sterimol/L: 12.5299

Surface and Volume Properties
Accessible surface: 413.762	Positive charged surface: 243.166	Negative charged surface: 163.973	Volume: 220.375
Hydrophobic surface: 300.985	Hydrophilic surface: 112.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.