MMsINC Database Search


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MMsINC code: MMs02845757

Type: Ionized
Formula: C₂₀H₂₆N+

SMILES:

[NH+](C(c1cc2CCCCCc2cc1)c1ccccc1)(C)C

InChI:

InChI=1/C20H25N/c1-21(2)20(17-10-6-4-7-11-17)19-14-13-16-9-5-3-8-12-18(16)15-19/h4,6-7,10-11,13-15,20H,3,5,8-9,12H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2562 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -5.3913	SlogP: 3.28484	Reactive groups: 0

Topological Properties
Globularity: 0.16674	Sterimol/B1: 3.11523	Sterimol/B2: 3.66404	Sterimol/B3: 4.73544
Sterimol/B4: 7.32852	Sterimol/L: 14.3065

Surface and Volume Properties
Accessible surface: 549.442	Positive charged surface: 417.559	Negative charged surface: 131.883	Volume: 319.5
Hydrophobic surface: 504.597	Hydrophilic surface: 44.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02845756
PUBCHEM-ZINC02005369