MMsINC Database Search


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MMsINC code: MMs02302430

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

OCCNC(Cc1ccccc1)C1CCC=CC1

InChI:

InChI=1/C16H23NO/c18-12-11-17-16(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1-5,7-8,15-18H,6,9-13H2/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4893 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -1.99436	SlogP: 2.53587	Reactive groups: 0

Topological Properties
Globularity: 0.093025	Sterimol/B1: 2.92274	Sterimol/B2: 3.46908	Sterimol/B3: 3.62662
Sterimol/B4: 7.07846	Sterimol/L: 14.1896

Surface and Volume Properties
Accessible surface: 489.763	Positive charged surface: 336.236	Negative charged surface: 153.527	Volume: 266.625
Hydrophobic surface: 399.207	Hydrophilic surface: 90.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02302431
NCID-ZINC01666266