MMsINC Database Search


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MMsINC code: MMs03613076

Type: Ionized
Formula: C₁₉H₂₇N₂+

SMILES:

[NH2+](Cc1ccc(N(CC)CC)cc1)CCc1ccccc1

InChI:

InChI=1/C19H26N2/c1-3-21(4-2)19-12-10-18(11-13-19)16-20-15-14-17-8-6-5-7-9-17/h5-13,20H,3-4,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.168 kcal/mol

Physical Properties
Molecular Weight: 283.439 g/mol	logS: -3.51219	SlogP: 3.10527	Reactive groups: 0

Topological Properties
Globularity: 0.034314	Sterimol/B1: 2.28065	Sterimol/B2: 3.37319	Sterimol/B3: 3.69567
Sterimol/B4: 6.63578	Sterimol/L: 18.9799

Surface and Volume Properties
Accessible surface: 608.281	Positive charged surface: 426.145	Negative charged surface: 182.136	Volume: 324.375
Hydrophobic surface: 524.466	Hydrophilic surface: 83.815

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

search links for this molecule:

Parent related molecule:

MMs03613075
PUBCHEM-ZINC06205367