MMsINC Database Search


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MMsINC code: MMs00923099

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

OC1CCCCC1N1CC(CC1)c1ccccc1

InChI:

InChI=1/C16H23NO/c18-16-9-5-4-8-15(16)17-11-10-14(12-17)13-6-2-1-3-7-13/h1-3,6-7,14-16,18H,4-5,8-12H2/t14-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8946 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -2.29635	SlogP: 2.7794	Reactive groups: 0

Topological Properties
Globularity: 0.102021	Sterimol/B1: 3.15791	Sterimol/B2: 3.33424	Sterimol/B3: 4.13935
Sterimol/B4: 5.4315	Sterimol/L: 14.6588

Surface and Volume Properties
Accessible surface: 490.11	Positive charged surface: 354.109	Negative charged surface: 136.001	Volume: 265.375
Hydrophobic surface: 452.129	Hydrophilic surface: 37.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00923100
CHEMDIV-ZINC04030713