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MMsINC code: MMs02561995

Type: Neutral
Formula: C₂₂H₂₉N₄+

SMILES:

[NH+](CCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C)(CC)CC

InChI:

InChI=1/C22H28N4/c1-4-26(5-2)16-8-15-23-22-19-9-6-7-10-20(19)24-21(25-22)18-13-11-17(3)12-14-18/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.543 kcal/mol

Physical Properties
Molecular Weight: 349.502 g/mol	logS: -6.13141	SlogP: 3.33192	Reactive groups: 0

Topological Properties
Globularity: 0.0486382	Sterimol/B1: 2.49572	Sterimol/B2: 5.55692	Sterimol/B3: 6.93077
Sterimol/B4: 7.49652	Sterimol/L: 17.3911

Surface and Volume Properties
Accessible surface: 690.347	Positive charged surface: 468.491	Negative charged surface: 211.267	Volume: 380.375
Hydrophobic surface: 588.99	Hydrophilic surface: 101.357

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

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Ions/Tautomers related molecules

MMs02561996
OTAVA-ZINC01775401