MMsINC Database Search


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MMsINC code: MMs03051397

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5803 kcal/mol

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

Topological Properties
Globularity: 0.0776905	Sterimol/B1: 2.16	Sterimol/B2: 2.857	Sterimol/B3: 4.4313
Sterimol/B4: 6.16688	Sterimol/L: 15.139

Surface and Volume Properties
Accessible surface: 488.082	Positive charged surface: 300.894	Negative charged surface: 187.188	Volume: 241.75
Hydrophobic surface: 404.36	Hydrophilic surface: 83.722

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

MMs03051398
PUBCHEM-ZINC03705634