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MMsINC code: MMs03066068

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2C)c1CCCC[NH3+]

InChI:

InChI=1/C23H25N3O/c1-15-7-5-9-16-17(8-3-4-13-24)22(26-21(15)16)19-11-12-20(27-2)23-18(19)10-6-14-25-23/h5-7,9-12,14,26H,3-4,8,13,24H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6058 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -4.97489	SlogP: 4.26469	Reactive groups: 0

Topological Properties
Globularity: 0.239134	Sterimol/B1: 2.30574	Sterimol/B2: 2.85563	Sterimol/B3: 6.9051
Sterimol/B4: 12.6741	Sterimol/L: 15.5752

Surface and Volume Properties
Accessible surface: 672.939	Positive charged surface: 508.856	Negative charged surface: 157.149	Volume: 375.125
Hydrophobic surface: 551.83	Hydrophilic surface: 121.109

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:

MMs03066067
PUBCHEM-ZINC03739852