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MMsINC code: MMs00788205

Type: Ionized
Formula: C₂₁H₂₉N₄O+

SMILES:

O=C(Nc1ccccc1)NCC[NH+]1CCN(CC1)c1ccc(cc1)CC

InChI:

InChI=1/C21H28N4O/c1-2-18-8-10-20(11-9-18)25-16-14-24(15-17-25)13-12-22-21(26)23-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H2,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7464 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -4.16142	SlogP: 1.77557	Reactive groups: 0

Topological Properties
Globularity: 0.0285092	Sterimol/B1: 2.20165	Sterimol/B2: 3.88644	Sterimol/B3: 4.76447
Sterimol/B4: 5.639	Sterimol/L: 22.8406

Surface and Volume Properties
Accessible surface: 684.72	Positive charged surface: 490.785	Negative charged surface: 193.935	Volume: 375.375
Hydrophobic surface: 564.891	Hydrophilic surface: 119.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00788204
CHEMBRIDGE-ZINC04809651