MMsINC Database Search


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MMsINC code: MMs03020694

Type: Ionized
Formula: C₂₁H₂₉N₂+

SMILES:

[NH+](CCN(C1CCCCc2c1cccc2)c1ccccc1)(C)C

InChI:

InChI=1/C21H28N2/c1-22(2)16-17-23(19-12-4-3-5-13-19)21-15-9-7-11-18-10-6-8-14-20(18)21/h3-6,8,10,12-14,21H,7,9,11,15-17H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4041 kcal/mol

Physical Properties
Molecular Weight: 309.477 g/mol	logS: -4.36977	SlogP: 3.20067	Reactive groups: 0

Topological Properties
Globularity: 0.23435	Sterimol/B1: 3.64206	Sterimol/B2: 3.93337	Sterimol/B3: 5.53637
Sterimol/B4: 8.42864	Sterimol/L: 14.2043

Surface and Volume Properties
Accessible surface: 584.112	Positive charged surface: 431.117	Negative charged surface: 152.996	Volume: 349.5
Hydrophobic surface: 528.258	Hydrophilic surface: 55.854

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

search links for this molecule:

Parent related molecule:

MMs03020693
PUBCHEM-ZINC03607790