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MMsINC code: MMs01164533

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CCCCC)C)c1ccccc1

InChI:

InChI=1/C21H25N3O/c1-3-4-10-15-22-16(2)20-23-19-14-9-8-13-18(19)21(25)24(20)17-11-6-5-7-12-17/h5-9,11-14,16,22H,3-4,10,15H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1063 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.5385	SlogP: 3.5191	Reactive groups: 0

Topological Properties
Globularity: 0.126483	Sterimol/B1: 2.41962	Sterimol/B2: 5.83106	Sterimol/B3: 5.91397
Sterimol/B4: 7.7385	Sterimol/L: 16.4009

Surface and Volume Properties
Accessible surface: 639.121	Positive charged surface: 429.244	Negative charged surface: 209.877	Volume: 356.5
Hydrophobic surface: 550.039	Hydrophilic surface: 89.082

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

MMs01164532
COMGENEX-ZINC04873964