MMsINC Database Search


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MMsINC code: MMs03396381

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OCC(NCc1ccccc1)(C)C

InChI:

InChI=1/C11H17NO/c1-11(2,9-13)12-8-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4957 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.57726	SlogP: 1.8135	Reactive groups: 0

Topological Properties
Globularity: 0.116025	Sterimol/B1: 2.34714	Sterimol/B2: 2.49327	Sterimol/B3: 4.14475
Sterimol/B4: 4.92559	Sterimol/L: 13.0628

Surface and Volume Properties
Accessible surface: 414.39	Positive charged surface: 276.668	Negative charged surface: 137.722	Volume: 198.125
Hydrophobic surface: 318.975	Hydrophilic surface: 95.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03396382
PUBCHEM-ZINC05817218