MMsINC Database Search


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MMsINC code: MMs03353577

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(Cc1ccc(cc1)-c1ccc(cc1)CN)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7224 kcal/mol

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

Topological Properties
Globularity: 0.0283112	Sterimol/B1: 2.52849	Sterimol/B2: 3.47516	Sterimol/B3: 3.53477
Sterimol/B4: 3.74298	Sterimol/L: 16.7055

Surface and Volume Properties
Accessible surface: 482.072	Positive charged surface: 329.6	Negative charged surface: 142.133	Volume: 241
Hydrophobic surface: 393.501	Hydrophilic surface: 88.571

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

MMs03353578
PUBCHEM-ZINC05701620