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MMsINC code: MMs02263603

Type: Ionized
Formula: C₂₆H₂₆N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc(ccc2ccc1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H25N3O/c1-29(2)18-17-27-26(30)23-10-6-9-22-15-16-24(28-25(22)23)21-13-11-20(12-14-21)19-7-4-3-5-8-19/h3-16H,17-18H2,1-2H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7031 kcal/mol

Physical Properties
Molecular Weight: 396.514 g/mol	logS: -6.81461	SlogP: 3.4431	Reactive groups: 0

Topological Properties
Globularity: 0.0546277	Sterimol/B1: 2.27828	Sterimol/B2: 2.55352	Sterimol/B3: 5.04802
Sterimol/B4: 11.9635	Sterimol/L: 17.8285

Surface and Volume Properties
Accessible surface: 719.385	Positive charged surface: 469.763	Negative charged surface: 234.256	Volume: 411.25
Hydrophobic surface: 617.421	Hydrophilic surface: 101.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02263602
NCID-ZINC01613467