MMsINC Database Search


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MMsINC code: MMs03158332

Type: Neutral
Formula: C₁₉H₂₇N

SMILES:

N(Cc1c2c(ccc1)cccc2)C(CCCCCC)C

InChI:

InChI=1/C19H27N/c1-3-4-5-6-10-16(2)20-15-18-13-9-12-17-11-7-8-14-19(17)18/h7-9,11-14,16,20H,3-6,10,15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5773 kcal/mol

Physical Properties
Molecular Weight: 269.432 g/mol	logS: -5.92033	SlogP: 5.5547	Reactive groups: 0

Topological Properties
Globularity: 0.0602072	Sterimol/B1: 3.01003	Sterimol/B2: 3.40797	Sterimol/B3: 4.10797
Sterimol/B4: 8.37942	Sterimol/L: 15.672

Surface and Volume Properties
Accessible surface: 570.527	Positive charged surface: 389.15	Negative charged surface: 170.575	Volume: 311.25
Hydrophobic surface: 510.785	Hydrophilic surface: 59.742

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03158333
PUBCHEM-ZINC04695053