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MMsINC code: MMs01066875

Type: Ionized
Formula: C₂₂H₂₅N₄O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C22H24N4O/c27-22(21-15-20(24-25-21)18-9-5-2-6-10-18)23-19-11-13-26(14-12-19)16-17-7-3-1-4-8-17/h1-10,15,19H,11-14,16H2,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5958 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -4.70893	SlogP: 2.3204	Reactive groups: 0

Topological Properties
Globularity: 0.0481773	Sterimol/B1: 2.58971	Sterimol/B2: 3.18262	Sterimol/B3: 4.97611
Sterimol/B4: 6.69887	Sterimol/L: 21.2671

Surface and Volume Properties
Accessible surface: 666.449	Positive charged surface: 426.367	Negative charged surface: 240.082	Volume: 371.75
Hydrophobic surface: 546.583	Hydrophilic surface: 119.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01066874
CHEMDIV-ZINC06943060