MMsINC Database Search


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MMsINC code: MMs00025790

Type: Ionized
Formula: C₁₆H₂₇N₂+

SMILES:

[NH2+](C(CN1CCCCC1)c1ccccc1)C(C)C

InChI:

InChI=1/C16H26N2/c1-14(2)17-16(15-9-5-3-6-10-15)13-18-11-7-4-8-12-18/h3,5-6,9-10,14,16-17H,4,7-8,11-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7348 kcal/mol

Physical Properties
Molecular Weight: 247.406 g/mol	logS: -2.40745	SlogP: 2.2809	Reactive groups: 0

Topological Properties
Globularity: 0.187449	Sterimol/B1: 2.73302	Sterimol/B2: 2.93411	Sterimol/B3: 4.6592
Sterimol/B4: 6.9729	Sterimol/L: 14.3827

Surface and Volume Properties
Accessible surface: 512.151	Positive charged surface: 381.474	Negative charged surface: 130.676	Volume: 287.625
Hydrophobic surface: 471.753	Hydrophilic surface: 40.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00025788
ALFAAESAR-ZINC05240072