MMsINC Database Search


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MMsINC code: MMs02242098

Type: Ionized
Formula: C₂₁H₂₉N₃+2

SMILES:

[N+]1(CC[NH+](CC1)Cc1cc2CCc3c(Nc2cc1)cccc3)(C)C

InChI:

InChI=1/C21H28N3/c1-24(2)13-11-23(12-14-24)16-17-7-10-21-19(15-17)9-8-18-5-3-4-6-20(18)22-21/h3-7,10,15,22H,8-9,11-14,16H2,1-2H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.53 kcal/mol

Physical Properties
Molecular Weight: 323.484 g/mol	logS: -2.98751	SlogP: 2.27004	Reactive groups: 0

Topological Properties
Globularity: 0.072526	Sterimol/B1: 2.10323	Sterimol/B2: 3.74477	Sterimol/B3: 4.78228
Sterimol/B4: 5.98402	Sterimol/L: 18.3226

Surface and Volume Properties
Accessible surface: 609.505	Positive charged surface: 477.801	Negative charged surface: 131.704	Volume: 353.375
Hydrophobic surface: 531.284	Hydrophilic surface: 78.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02242097
NCID-ZINC01585824