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MMsINC code: MMs03299520

Type: Ionized
Formula: C₂₁H₂₈N₄O+2

SMILES:

OCC[NH+]1CC[NH+](CC1)C(c1c2c([nH]c1C)cccc2)c1ncccc1

InChI:

InChI=1/C21H26N4O/c1-16-20(17-6-2-3-7-18(17)23-16)21(19-8-4-5-9-22-19)25-12-10-24(11-13-25)14-15-26/h2-9,21,23,26H,10-15H2,1H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.414 kcal/mol

Physical Properties
Molecular Weight: 352.482 g/mol	logS: -2.31771	SlogP: -0.16808	Reactive groups: 0

Topological Properties
Globularity: 0.267171	Sterimol/B1: 2.00155	Sterimol/B2: 3.52092	Sterimol/B3: 8.12009
Sterimol/B4: 8.43533	Sterimol/L: 14.342

Surface and Volume Properties
Accessible surface: 617.562	Positive charged surface: 459.691	Negative charged surface: 157.3	Volume: 365.5
Hydrophobic surface: 521.998	Hydrophilic surface: 95.564

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

MMs03299519
PUBCHEM-ZINC05530108