MMsINC Database Search


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MMsINC code: MMs02302432

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)=65.1217 kcal/mol

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

Topological Properties
Globularity: 0.0979557	Sterimol/B1: 3.10782	Sterimol/B2: 3.43191	Sterimol/B3: 3.70489
Sterimol/B4: 6.92803	Sterimol/L: 14.203

Surface and Volume Properties
Accessible surface: 488.18	Positive charged surface: 346.457	Negative charged surface: 141.722	Volume: 268.625
Hydrophobic surface: 402.947	Hydrophilic surface: 85.233

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

MMs02302433
NCID-ZINC01666267