MMsINC Database Search


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MMsINC code: MMs00228120

Type: Neutral
Formula: C₁₉H₂₃N

SMILES:

N(C1(CCCCC1)CC=C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H23N/c1-2-12-19(13-6-3-7-14-19)20-18-11-10-16-8-4-5-9-17(16)15-18/h2,4-5,8-11,15,20H,1,3,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.802 kcal/mol

Physical Properties
Molecular Weight: 265.4 g/mol	logS: -5.22196	SlogP: 5.5307	Reactive groups: 0

Topological Properties
Globularity: 0.170485	Sterimol/B1: 2.1078	Sterimol/B2: 3.28362	Sterimol/B3: 4.60644
Sterimol/B4: 8.36917	Sterimol/L: 13.6375

Surface and Volume Properties
Accessible surface: 508.372	Positive charged surface: 316.698	Negative charged surface: 181.464	Volume: 291.25
Hydrophobic surface: 460.31	Hydrophilic surface: 48.062

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

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

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Ions/Tautomers related molecules: no related molecules available.