MMsINC Database Search


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MMsINC code: MMs02301272

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

NC(CCCCc1ccccc1)C

InChI:

InChI=1/C12H19N/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10,13H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3086 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -2.67069	SlogP: 2.74657	Reactive groups: 0

Topological Properties
Globularity: 0.0651432	Sterimol/B1: 2.34629	Sterimol/B2: 3.01894	Sterimol/B3: 4.22198
Sterimol/B4: 4.25419	Sterimol/L: 14.7917

Surface and Volume Properties
Accessible surface: 438.884	Positive charged surface: 309.384	Negative charged surface: 129.501	Volume: 210.125
Hydrophobic surface: 365.635	Hydrophilic surface: 73.249

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

MMs02301273
NCID-ZINC01665105