MMsINC Database Search


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MMsINC code: MMs03353624

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(Cc1cc(ccc1)-c1ccccc1CN)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2835 kcal/mol

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

Topological Properties
Globularity: 0.102541	Sterimol/B1: 3.54454	Sterimol/B2: 3.78701	Sterimol/B3: 3.83963
Sterimol/B4: 5.80106	Sterimol/L: 13.6973

Surface and Volume Properties
Accessible surface: 477.219	Positive charged surface: 332.251	Negative charged surface: 141.505	Volume: 242.75
Hydrophobic surface: 402.103	Hydrophilic surface: 75.116

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

MMs03353625
PUBCHEM-ZINC05701748