MMsINC Database Search


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MMsINC code: MMs02898600

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OCCC[NH+](Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C17H21NO/c19-13-7-12-18(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11,19H,7,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0531 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -2.99907	SlogP: 2.1869	Reactive groups: 0

Topological Properties
Globularity: 0.239317	Sterimol/B1: 2.23342	Sterimol/B2: 3.28673	Sterimol/B3: 4.69812
Sterimol/B4: 9.39024	Sterimol/L: 12.4815

Surface and Volume Properties
Accessible surface: 527.847	Positive charged surface: 346.007	Negative charged surface: 181.84	Volume: 287.625
Hydrophobic surface: 463.966	Hydrophilic surface: 63.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02898599
PUBCHEM-ZINC02545390