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PUBCHEM-ZINC05140640

MMsINC code: MMs03212365

Type: Ionized
Formula: C₂₅H₃₉N₅+2

SMILES:

[NH2+](CCCCCC[n+]1c2cc(N(C)C)ccc2cc2c1cc(N(C)C)cc2)CCN

InChI:

InChI=1/C25H38N5/c1-28(2)22-11-9-20-17-21-10-12-23(29(3)4)19-25(21)30(24(20)18-22)16-8-6-5-7-14-27-15-13-26/h9-12,17-19,27H,5-8,13-16,26H2,1-4H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.397 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.622 g/mol	logS: -3.78553	SlogP: 2.7614	Reactive groups: 0

Topological Properties
Globularity: 0.0338808	Sterimol/B1: 2.33951	Sterimol/B2: 2.80969	Sterimol/B3: 3.45245
Sterimol/B4: 14.6802	Sterimol/L: 19.5976

Surface and Volume Properties
Accessible surface: 783.334	Positive charged surface: 661.283	Negative charged surface: 111.92	Volume: 449.375
Hydrophobic surface: 664.782	Hydrophilic surface: 118.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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:

MMs03212364
PUBCHEM-ZINC05140640