MMsINC Database Search


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MMsINC code: MMs02322590

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(C(N)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,14H,11,16H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8144 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.21052	SlogP: 2.43927	Reactive groups: 0

Topological Properties
Globularity: 0.0347731	Sterimol/B1: 2.96338	Sterimol/B2: 3.02324	Sterimol/B3: 3.33021
Sterimol/B4: 5.53423	Sterimol/L: 14.2509

Surface and Volume Properties
Accessible surface: 454.096	Positive charged surface: 243.173	Negative charged surface: 210.923	Volume: 234.875
Hydrophobic surface: 378.345	Hydrophilic surface: 75.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02322591
NCID-ZINC01690261