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MMsINC code: MMs02142229

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-26-20-10-6-5-9-19(20)25-13-11-24(12-14-25)16-18-15-22-21(23-18)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.699 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.59571	SlogP: 2.2568	Reactive groups: 0

Topological Properties
Globularity: 0.088806	Sterimol/B1: 2.43518	Sterimol/B2: 3.29898	Sterimol/B3: 6.2285
Sterimol/B4: 7.22139	Sterimol/L: 18.2125

Surface and Volume Properties
Accessible surface: 643.927	Positive charged surface: 469.233	Negative charged surface: 174.694	Volume: 362
Hydrophobic surface: 572.108	Hydrophilic surface: 71.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02142228
MAYBRIDGE-ZINC00152894