MMsINC Database Search


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MMsINC code: MMs03417575

Type: Ionized
Formula: C₂₁H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CC=C)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2/c1-2-13-22-14-16-23(17-15-22)21(20-11-7-4-8-12-20)18-19-9-5-3-6-10-19/h2-12,21H,1,13-18H2/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.159 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -3.57988	SlogP: 1.03527	Reactive groups: 0

Topological Properties
Globularity: 0.213375	Sterimol/B1: 2.89217	Sterimol/B2: 5.25835	Sterimol/B3: 6.54993
Sterimol/B4: 7.87159	Sterimol/L: 13.5489

Surface and Volume Properties
Accessible surface: 603.765	Positive charged surface: 409.477	Negative charged surface: 194.289	Volume: 349.625
Hydrophobic surface: 526.456	Hydrophilic surface: 77.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs03417574
PUBCHEM-ZINC05852412