MMsINC Database Search


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MMsINC code: MMs03051399

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(N)C

InChI:

InChI=1/C15H17NO/c1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13/h2-10,12H,11,16H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7474 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.19529	SlogP: 3.6472	Reactive groups: 0

Topological Properties
Globularity: 0.0716599	Sterimol/B1: 2.16744	Sterimol/B2: 2.79706	Sterimol/B3: 4.50751
Sterimol/B4: 6.14409	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 486.386	Positive charged surface: 297.573	Negative charged surface: 188.813	Volume: 243.625
Hydrophobic surface: 401.579	Hydrophilic surface: 84.807

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

MMs03051400
PUBCHEM-ZINC03705635