MMsINC Database Search


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MMsINC code: MMs03878817

Type: Ionized
Formula: C₂₀H₂₇N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)CCCCC

InChI:

InChI=1/C20H26N2/c1-3-5-8-13-21-15-16-11-12-20-18(14-16)17-9-6-7-10-19(17)22(20)4-2/h6-7,9-12,14,21H,3-5,8,13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5521 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -5.01821	SlogP: 4.6008	Reactive groups: 0

Topological Properties
Globularity: 0.0402846	Sterimol/B1: 2.63553	Sterimol/B2: 4.47449	Sterimol/B3: 4.99483
Sterimol/B4: 5.53545	Sterimol/L: 18.4322

Surface and Volume Properties
Accessible surface: 616.278	Positive charged surface: 432.912	Negative charged surface: 172.664	Volume: 332.75
Hydrophobic surface: 542.31	Hydrophilic surface: 73.968

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

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:

MMs03878816
PUBCHEM-ZINC06859308