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MMsINC code: MMs01715201

Type: Neutral
Formula: C₂₂H₂₅N₄O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccccc1CNC(=O)C1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H24N4O3/c1-25-22(28)19-9-5-4-8-18(19)20(24-25)21(27)23-14-16-6-2-3-7-17(16)15-26-10-12-29-13-11-26/h2-9H,10-15H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0268 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -4.16447	SlogP: 0.7406	Reactive groups: 0

Topological Properties
Globularity: 0.175096	Sterimol/B1: 2.57948	Sterimol/B2: 3.42466	Sterimol/B3: 6.03946
Sterimol/B4: 9.73285	Sterimol/L: 14.5325

Surface and Volume Properties
Accessible surface: 638.545	Positive charged surface: 465.965	Negative charged surface: 172.58	Volume: 381.25
Hydrophobic surface: 538.267	Hydrophilic surface: 100.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01715202
ENAMINE-ZINC06941634