MMsINC Database Search


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MMsINC code: MMs02649400

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OCCN(Cc1ccccc1)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9411 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -2.88316	SlogP: 2.98997	Reactive groups: 0

Topological Properties
Globularity: 0.119176	Sterimol/B1: 3.33996	Sterimol/B2: 3.68898	Sterimol/B3: 4.77179
Sterimol/B4: 6.77614	Sterimol/L: 13.5565

Surface and Volume Properties
Accessible surface: 526.19	Positive charged surface: 340.52	Negative charged surface: 185.67	Volume: 277.25
Hydrophobic surface: 475.047	Hydrophilic surface: 51.143

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

MMs02649401
PUBCHEM-ZINC00278323