MMsINC Database Search


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MMsINC code: MMs00111391

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(C)c1ccccc1CNCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4703 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.94366	SlogP: 3.5178	Reactive groups: 0

Topological Properties
Globularity: 0.10211	Sterimol/B1: 2.35151	Sterimol/B2: 3.36398	Sterimol/B3: 3.4784
Sterimol/B4: 7.19559	Sterimol/L: 13.9634

Surface and Volume Properties
Accessible surface: 493.284	Positive charged surface: 327.972	Negative charged surface: 165.312	Volume: 244
Hydrophobic surface: 470.459	Hydrophilic surface: 22.825

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

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

MMs00111392
ASINEX-ZINC00293429