MMsINC Database Search


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MMsINC code: MMs03353636

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(Cc1ccccc1-c1ccc(cc1)CN)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7235 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.59238	SlogP: 3.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0660877	Sterimol/B1: 1.98149	Sterimol/B2: 2.90542	Sterimol/B3: 3.27224
Sterimol/B4: 8.85486	Sterimol/L: 13.7268

Surface and Volume Properties
Accessible surface: 478.803	Positive charged surface: 336	Negative charged surface: 139.167	Volume: 242.875
Hydrophobic surface: 399.568	Hydrophilic surface: 79.235

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

MMs03353637
PUBCHEM-ZINC05701773