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MMsINC code: MMs03894248

Type: Ionized
Formula: C₂₃H₂₈N₄O+2

SMILES:

O=C(Nc1ccccc1)C[NH+]1CCC[NH+](CC1)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C23H26N4O/c28-23(25-20-8-2-1-3-9-20)18-27-14-6-13-26(15-16-27)17-21-12-11-19-7-4-5-10-22(19)24-21/h1-5,7-12H,6,13-18H2,(H,25,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.453 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -4.19394	SlogP: 0.8134	Reactive groups: 0

Topological Properties
Globularity: 0.0709289	Sterimol/B1: 2.61154	Sterimol/B2: 4.13318	Sterimol/B3: 4.19051
Sterimol/B4: 8.12131	Sterimol/L: 19.7993

Surface and Volume Properties
Accessible surface: 695.296	Positive charged surface: 469.645	Negative charged surface: 219.399	Volume: 392.5
Hydrophobic surface: 612.173	Hydrophilic surface: 83.123

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

MMs03894247
PUBCHEM-ZINC06896685