MMsINC Database Search


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MMsINC code: MMs02294876

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OC(CN(Cc1ccccc1)C)C

InChI:

InChI=1/C11H17NO/c1-10(13)8-12(2)9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7125 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.381	SlogP: 1.7656	Reactive groups: 0

Topological Properties
Globularity: 0.0986463	Sterimol/B1: 3.24856	Sterimol/B2: 3.26437	Sterimol/B3: 3.77961
Sterimol/B4: 3.84559	Sterimol/L: 13.3422

Surface and Volume Properties
Accessible surface: 410.096	Positive charged surface: 292.295	Negative charged surface: 117.801	Volume: 199.25
Hydrophobic surface: 337.818	Hydrophilic surface: 72.278

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

MMs02294877
NCID-ZINC01656361