MMsINC Database Search


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MMsINC code: MMs03353649

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(Cc1ccccc1-c1ccccc1CN)C

InChI:

InChI=1/C15H17NO/c1-17-11-13-7-3-5-9-15(13)14-8-4-2-6-12(14)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)=59.0565 kcal/mol

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

Topological Properties
Globularity: 0.361809	Sterimol/B1: 2.0543	Sterimol/B2: 4.02033	Sterimol/B3: 4.64625
Sterimol/B4: 8.55459	Sterimol/L: 11.2372

Surface and Volume Properties
Accessible surface: 463.353	Positive charged surface: 333.288	Negative charged surface: 128.972	Volume: 242.5
Hydrophobic surface: 397.713	Hydrophilic surface: 65.64

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

MMs03353650
PUBCHEM-ZINC05701821