MMsINC Database Search


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MMsINC code: MMs03320574

Type: Neutral
Formula: C₁₆H₂₃N

SMILES:

N(CC1CCC1)C(Cc1ccccc1)CC=C

InChI:

InChI=1/C16H23N/c1-2-7-16(17-13-15-10-6-11-15)12-14-8-4-3-5-9-14/h2-5,8-9,15-17H,1,6-7,10-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4538 kcal/mol

Physical Properties
Molecular Weight: 229.367 g/mol	logS: -3.02238	SlogP: 3.56347	Reactive groups: 0

Topological Properties
Globularity: 0.130676	Sterimol/B1: 2.28462	Sterimol/B2: 3.3447	Sterimol/B3: 3.48553
Sterimol/B4: 7.48989	Sterimol/L: 12.8862

Surface and Volume Properties
Accessible surface: 496.176	Positive charged surface: 222.805	Negative charged surface: 122.693	Volume: 263.5
Hydrophobic surface: 461.567	Hydrophilic surface: 34.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03320575
PUBCHEM-ZINC05601076