MMsINC Database Search


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MMsINC code: MMs02302446

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OCCNC(Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H21NO/c1-14-7-9-16(10-8-14)17(18-11-12-19)13-15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.206 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.22613	SlogP: 2.95619	Reactive groups: 0

Topological Properties
Globularity: 0.114514	Sterimol/B1: 3.26378	Sterimol/B2: 3.74465	Sterimol/B3: 3.74507
Sterimol/B4: 6.12144	Sterimol/L: 15.1436

Surface and Volume Properties
Accessible surface: 524.886	Positive charged surface: 357.593	Negative charged surface: 167.293	Volume: 278.125
Hydrophobic surface: 479.128	Hydrophilic surface: 45.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02302447
NCID-ZINC01666276