MMsINC Database Search


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MMsINC code: MMs02303151

Type: Tautomer
Formula: C₁₈H₂₁N

SMILES:

N1(CCCC(C1c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H21N/c1-19-14-8-13-17(15-9-4-2-5-10-15)18(19)16-11-6-3-7-12-16/h2-7,9-12,17-18H,8,13-14H2,1H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9863 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -3.51264	SlogP: 4.3326	Reactive groups: 0

Topological Properties
Globularity: 0.250844	Sterimol/B1: 2.83257	Sterimol/B2: 4.59758	Sterimol/B3: 4.94498
Sterimol/B4: 5.82869	Sterimol/L: 11.992

Surface and Volume Properties
Accessible surface: 479.202	Positive charged surface: 346.108	Negative charged surface: 133.094	Volume: 276.25
Hydrophobic surface: 478.749	Hydrophilic surface: 0.45299999999997

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

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:

Parent related molecule:

MMs02303150
NCID-ZINC01667033