MMsINC Database Search


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MMsINC code: MMs03211098

Type: Neutral
Formula: C₂₁H₂₇N

SMILES:

N1(CCCCC1(CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27N/c1-2-3-16-21(19-12-6-4-7-13-19)17-10-11-18-22(21)20-14-8-5-9-15-20/h4-9,12-15H,2-3,10-11,16-18H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=260.643 kcal/mol

Physical Properties
Molecular Weight: 293.454 g/mol	logS: -5.39376	SlogP: 6.0741	Reactive groups: 0

Topological Properties
Globularity: 0.452509	Sterimol/B1: 2.81058	Sterimol/B2: 3.00294	Sterimol/B3: 5.90727
Sterimol/B4: 8.20605	Sterimol/L: 11.2316

Surface and Volume Properties
Accessible surface: 501.788	Positive charged surface: 348.082	Negative charged surface: 153.706	Volume: 318.125
Hydrophobic surface: 476.411	Hydrophilic surface: 25.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.