MMsINC Database Search


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MMsINC code: MMs03410643

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O1C2=CC([NH+](CC)CC)C=CC2=Cc2c1cc(N(CC)CC)cc2

InChI:

InChI=1/C21H28N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15,18H,5-8H2,1-4H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7414 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.72906	SlogP: 3.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0407263	Sterimol/B1: 3.00921	Sterimol/B2: 4.21995	Sterimol/B3: 4.35795
Sterimol/B4: 6.20189	Sterimol/L: 18.3609

Surface and Volume Properties
Accessible surface: 623.465	Positive charged surface: 448.72	Negative charged surface: 170.363	Volume: 355.375
Hydrophobic surface: 493	Hydrophilic surface: 130.465

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

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Parent related molecule:

MMs03410642
PUBCHEM-ZINC05840757