MMsINC Database Search


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MMsINC code: MMs03212225

Type: Ionized
Formula: C₂₀H₂₅N₂+

SMILES:

[NH+](CC1Cc2c3N(C1)c1c(CCc3ccc2)cccc1)(C)C

InChI:

InChI=1/C20H24N2/c1-21(2)13-15-12-18-8-5-7-17-11-10-16-6-3-4-9-19(16)22(14-15)20(17)18/h3-9,15H,10-14H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2784 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -3.48875	SlogP: 2.24001	Reactive groups: 0

Topological Properties
Globularity: 0.114639	Sterimol/B1: 1.969	Sterimol/B2: 5.16505	Sterimol/B3: 5.37023
Sterimol/B4: 6.83447	Sterimol/L: 14.1236

Surface and Volume Properties
Accessible surface: 551.509	Positive charged surface: 410.675	Negative charged surface: 140.834	Volume: 317.625
Hydrophobic surface: 496.825	Hydrophilic surface: 54.684

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:

MMs03212224
PUBCHEM-ZINC05140475