MMsINC Database Search


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MMsINC code: MMs00055048

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(C)c1ccc(cc1)C(CN)c1ccccc1

InChI:

InChI=1/C15H17NO/c1-17-14-9-7-13(8-10-14)15(11-16)12-5-3-2-4-6-12/h2-10,15H,11,16H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2366 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.80411	SlogP: 2.7858	Reactive groups: 0

Topological Properties
Globularity: 0.189244	Sterimol/B1: 3.1587	Sterimol/B2: 3.7165	Sterimol/B3: 4.20787
Sterimol/B4: 6.57546	Sterimol/L: 13.6018

Surface and Volume Properties
Accessible surface: 470.513	Positive charged surface: 322.431	Negative charged surface: 148.082	Volume: 240.5
Hydrophobic surface: 400.319	Hydrophilic surface: 70.194

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

MMs00055049
APOLLO-ZINC02576600