MMsINC Database Search


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MMsINC code: MMs03333162

Type: Ionized
Formula: C₂₁H₂₇N₄+

SMILES:

[NH+](CCc1nc(N(Cc2ccccc2)CC)c2c(n1)cccc2)(C)C

InChI:

InChI=1/C21H26N4/c1-4-25(16-17-10-6-5-7-11-17)21-18-12-8-9-13-19(18)22-20(23-21)14-15-24(2)3/h5-13H,4,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8592 kcal/mol

Physical Properties
Molecular Weight: 335.475 g/mol	logS: -4.20855	SlogP: 2.60967	Reactive groups: 0

Topological Properties
Globularity: 0.0801044	Sterimol/B1: 2.30103	Sterimol/B2: 4.4902	Sterimol/B3: 5.80483
Sterimol/B4: 7.78958	Sterimol/L: 17.6121

Surface and Volume Properties
Accessible surface: 640.154	Positive charged surface: 470.061	Negative charged surface: 167.407	Volume: 362.25
Hydrophobic surface: 525.21	Hydrophilic surface: 114.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03333161
PUBCHEM-ZINC05644103