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PUBCHEM-ZINC06549003

MMsINC code: MMs03792027

Type: Ionized
Formula: C₂₅H₂₇N₃+2

SMILES:

[NH2+]1CCC[NH+](CC1)C(c1c2c(ccc1)cccc2)c1cc2c(nc1)cccc2

InChI:

InChI=1/C25H25N3/c1-3-10-22-19(7-1)9-5-11-23(22)25(28-15-6-13-26-14-16-28)21-17-20-8-2-4-12-24(20)27-18-21/h1-5,7-12,17-18,25-26H,6,13-16H2/p+2/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.306 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.512 g/mol	logS: -5.55942	SlogP: 2.4249	Reactive groups: 0

Topological Properties
Globularity: 0.227609	Sterimol/B1: 2.47243	Sterimol/B2: 3.22024	Sterimol/B3: 6.14835
Sterimol/B4: 11.0329	Sterimol/L: 14.8826

Surface and Volume Properties
Accessible surface: 635.861	Positive charged surface: 425.933	Negative charged surface: 197.283	Volume: 389
Hydrophobic surface: 556.133	Hydrophilic surface: 79.728

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

MMs03792026
PUBCHEM-ZINC06549003